Hmdb loader

Showing metabocard for Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc (HMDB0006677)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-30 08:53:53 UTC
Update Date2021-09-14 15:18:02 UTC
HMDB IDHMDB0006677
Secondary Accession Numbers
  • HMDB06677
Metabolite Identification
Common NameNeu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc
DescriptionNeu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make neu5aca2-3galb1-3GLCN(neu5aca2-6)(fuca1-4)acb1-3galb1-4GLC a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc.
Structure
Data?1582752399
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

HMDB06677.mol
  Mrv0541 02231220482D          

 95100  0  0  0  0            999 V2000
   -0.4642    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    4.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    5.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    5.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    6.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    4.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    5.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    6.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    5.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    3.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    5.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    3.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    2.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -5.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -4.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -5.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -3.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -5.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -6.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    6.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    3.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    3.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    0.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 51 60  1  0  0  0  0
 52 61  1  0  0  0  0
 37 62  1  0  0  0  0
 38 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 74 79  1  0  0  0  0
 78 80  1  0  0  0  0
 75 81  1  0  0  0  0
 76 82  1  0  0  0  0
 77 83  1  0  0  0  0
 24 84  2  0  0  0  0
 24 85  1  0  0  0  0
 25 87  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 34 90  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 60 93  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  2  0  0  0  0
 72 95  2  0  0  0  0
M  END
Download

3D MOL for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

HMDB0006677
     RDKit          3D
Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc
184189  0  0  0  0  0  0  0  0999 V2000
   -2.2023   10.1812   -6.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    8.9372   -5.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    8.4119   -5.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    8.2929   -4.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    7.0769   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    7.2320   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    8.3867   -2.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    5.9598   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    4.8953   -3.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    3.6685   -2.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    3.1067   -3.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.8457   -2.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    1.9729   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.7218   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.7174    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.7931    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    3.5967    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    3.2125    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    3.5328    3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    4.8528    3.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    5.8641    2.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    2.4746    3.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.4122    3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.3485    4.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    1.7705    5.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.4887    7.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.8203    8.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.0834    7.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.1112    5.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    1.1703    5.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -0.1567    5.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.8703    4.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.4600    4.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -2.4096    4.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -3.2591    4.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.2962    3.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -4.2513    4.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -2.5246    3.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -3.3609    2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.8736    4.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.8682    5.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    1.9170    6.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    1.6042    5.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    3.3734    6.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    4.0961    5.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    2.3237    2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    3.0873    2.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.4814   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    0.7886   -0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.1380    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.4208    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.3404    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.2950   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -0.6394   -1.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8852   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.9470   -0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -1.7880   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -0.4461   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.5990   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.8482   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -2.3466   -3.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -3.7596   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -4.8391   -3.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -6.0397   -2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -7.1120   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -8.3230   -3.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -6.7250   -4.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -6.3348   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -6.0522   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -6.7166    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -6.5150    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -5.4059    1.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -5.3354    2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -4.1828    3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -6.2353    3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -7.0148   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -7.4398    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -8.0354   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -8.4005    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -7.9357    2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -8.5143    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -9.3718    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -6.1396   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -2.8334   -2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -3.5221   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.6979   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    0.1834   -4.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    4.7577   -3.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    5.9502   -4.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    5.7705   -5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    6.9759   -6.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    5.0857   -6.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    5.8655   -6.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    5.0184   -7.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814    4.2538   -7.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   10.0362   -7.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   10.9144   -5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   10.6671   -6.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    8.6726   -4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    6.8259   -4.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    7.1304   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    9.0098   -3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    6.2266   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    5.6042   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    5.0472   -4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.8413   -3.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    2.9259   -4.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.5295   -3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    2.6078   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    3.4471    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    4.6961    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    3.3178   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    3.3685    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    4.7928    4.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    5.1049    4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    6.7195    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    3.3388    4.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.8704    5.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.1573    7.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    1.1685    8.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -0.6367    7.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    0.0638    7.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -0.8254    5.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    1.4006    4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.1978    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -1.8927    3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -2.5926    4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -3.6747    5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654   -4.0125    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -3.8515    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -5.0519    4.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.6711    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -3.0340    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.4319    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -3.5152    5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.5372    7.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.1709    5.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    3.7644    7.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.2876    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    2.6303    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -0.2175    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.7961   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    1.0928    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    1.0490   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -0.3722    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -1.1053   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.3698   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.8554   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -0.3000   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -0.3362   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.2270   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -3.4344   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.0761   -4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -4.0950   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -6.9649   -5.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -7.4231   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -5.7957   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -4.9581    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -6.5874   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -7.3570    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -4.6459    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -3.9871    4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -3.2812    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -4.4224    4.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -7.9840   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -6.5351    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -7.4294   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -9.4416    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -8.2553    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -8.7181    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -7.4834    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -8.9122    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -2.2167   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -3.9995   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    1.1496   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.0608   -4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    6.2520   -3.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    5.0960   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652    7.1241   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    4.0678   -6.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    6.5753   -7.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    4.6365   -8.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    6.0557   -8.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    3.5794   -6.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 23 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 64 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  2  0
 71 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 76 83  1  0
 62 84  1  0
 84 85  1  0
 53 86  1  0
 86 87  1  0
  9 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 90 92  1  0
 92 93  1  0
 92 94  1  0
 94 95  1  0
 89  5  1  0
 86 12  1  0
 46 16  1  0
 84 55  1  0
 40 32  1  0
 83 64  1  0
  1 96  1  0
  1 97  1  0
  1 98  1  0
  4 99  1  0
  5100  1  0
  6101  1  0
  7102  1  0
  8103  1  0
  8104  1  0
  9105  1  0
 11106  1  0
 11107  1  0
 12108  1  0
 14109  1  0
 16110  1  0
 17111  1  0
 18112  1  0
 19113  1  0
 20114  1  0
 20115  1  0
 21116  1  0
 23117  1  0
 25118  1  0
 26119  1  0
 27120  1  0
 28121  1  0
 28122  1  0
 29123  1  0
 30124  1  0
 32125  1  0
 34126  1  0
 35127  1  0
 35128  1  0
 35129  1  0
 36130  1  0
 37131  1  0
 38132  1  0
 39133  1  0
 40134  1  0
 41135  1  0
 42136  1  0
 43137  1  0
 44138  1  0
 46139  1  0
 47140  1  0
 48141  1  0
 49142  1  0
 51143  1  0
 51144  1  0
 51145  1  0
 53146  1  0
 55147  1  0
 57148  1  0
 58149  1  0
 58150  1  0
 59151  1  0
 60152  1  0
 61153  1  0
 62154  1  0
 67155  1  0
 68156  1  0
 68157  1  0
 69158  1  0
 70159  1  0
 71160  1  0
 72161  1  0
 74162  1  0
 74163  1  0
 74164  1  0
 76165  1  0
 77166  1  0
 78167  1  0
 79168  1  0
 80169  1  0
 81170  1  0
 81171  1  0
 82172  1  0
 84173  1  0
 85174  1  0
 86175  1  0
 87176  1  0
 89177  1  0
 90178  1  0
 91179  1  0
 92180  1  0
 93181  1  0
 94182  1  0
 94183  1  0
 95184  1  0
M  END
Download

3D SDF for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

HMDB06677.mol
  Mrv0541 02231220482D          

 95100  0  0  0  0            999 V2000
   -0.4642    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    4.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    5.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    5.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    6.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    4.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    5.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    6.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    5.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    3.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    5.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    3.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    2.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966    0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -5.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -5.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -4.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -5.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -3.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -5.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -6.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    6.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    3.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    3.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    0.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 51 60  1  0  0  0  0
 52 61  1  0  0  0  0
 37 62  1  0  0  0  0
 38 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 74 79  1  0  0  0  0
 78 80  1  0  0  0  0
 75 81  1  0  0  0  0
 76 82  1  0  0  0  0
 77 83  1  0  0  0  0
 24 84  2  0  0  0  0
 24 85  1  0  0  0  0
 25 87  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 34 90  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 60 93  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  2  0  0  0  0
 72 95  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006677

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC(C(O)C=O)C(OC2OC(CO)C(O)C(OC3OC(COC4CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)C(OC4OC(CO)C(O)C(OC5(CC(O)C(NC(C)=O)C(O5)C(O)C(O)CO)C(O)=O)C4O)C3NC(C)=O)C2O)C(O)CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H89N3O39/c1-14-31(72)37(78)38(79)49(85-14)90-41(22(70)9-59)42(23(71)10-60)91-50-39(80)46(34(75)24(11-61)86-50)93-48-30(56-17(4)65)44(36(77)26(88-48)13-84-27-5-18(66)28(54-15(2)63)43(89-27)32(73)20(68)7-57)92-51-40(81)47(35(76)25(12-62)87-51)95-53(52(82)83)6-19(67)29(55-16(3)64)45(94-53)33(74)21(69)8-58/h9,14,18-51,57-58,60-62,66-81H,5-8,10-13H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,82,83)

> <INCHI_KEY>
KJKXUFHSXFKOSF-UHFFFAOYSA-N

> <FORMULA>
C53H89N3O39

> <MOLECULAR_WEIGHT>
1392.2705

> <EXACT_MASS>
1391.507320121

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
131.7257005321233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-14.713964979666667

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.35397497416414

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8704197941182765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8963039971457336

> <JCHEM_POLAR_SURFACE_AREA>
677.2600000000004

> <JCHEM_REFRACTIVITY>
290.75660000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

HMDB0006677
     RDKit          3D
Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc
184189  0  0  0  0  0  0  0  0999 V2000
   -2.2023   10.1812   -6.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    8.9372   -5.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    8.4119   -5.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    8.2929   -4.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    7.0769   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    7.2320   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    8.3867   -2.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    5.9598   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    4.8953   -3.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    3.6685   -2.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    3.1067   -3.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.8457   -2.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    1.9729   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.7218   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.7174    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.7931    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    3.5967    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    3.2125    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    3.5328    3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    4.8528    3.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    5.8641    2.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    2.4746    3.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.4122    3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.3485    4.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    1.7705    5.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.4887    7.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.8203    8.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.0834    7.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.1112    5.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    1.1703    5.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -0.1567    5.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.8703    4.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.4600    4.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -2.4096    4.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -3.2591    4.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.2962    3.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -4.2513    4.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -2.5246    3.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -3.3609    2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.8736    4.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.8682    5.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    1.9170    6.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    1.6042    5.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    3.3734    6.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    4.0961    5.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    2.3237    2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    3.0873    2.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.4814   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    0.7886   -0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.1380    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.4208    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.3404    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.2950   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -0.6394   -1.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8852   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.9470   -0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -1.7880   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -0.4461   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.5990   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.8482   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -2.3466   -3.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -3.7596   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -4.8391   -3.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -6.0397   -2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -7.1120   -3.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -8.3230   -3.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -6.7250   -4.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -6.3348   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -6.0522   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -6.7166    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -6.5150    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -5.4059    1.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -5.3354    2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -4.1828    3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -6.2353    3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -7.0148   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -7.4398    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -8.0354   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -8.4005    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -7.9357    2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -8.5143    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -9.3718    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -6.1396   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -2.8334   -2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -3.5221   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.6979   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    0.1834   -4.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    4.7577   -3.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    5.9502   -4.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    5.7705   -5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    6.9759   -6.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    5.0857   -6.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    5.8655   -6.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    5.0184   -7.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814    4.2538   -7.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   10.0362   -7.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   10.9144   -5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   10.6671   -6.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    8.6726   -4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    6.8259   -4.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    7.1304   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    9.0098   -3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    6.2266   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    5.6042   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    5.0472   -4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.8413   -3.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    2.9259   -4.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.5295   -3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    2.6078   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    3.4471    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    4.6961    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    3.3178   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    3.3685    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    4.7928    4.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    5.1049    4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    6.7195    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    3.3388    4.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.8704    5.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.1573    7.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    1.1685    8.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -0.6367    7.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    0.0638    7.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -0.8254    5.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    1.4006    4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.1978    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -1.8927    3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -2.5926    4.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -3.6747    5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654   -4.0125    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -3.8515    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -5.0519    4.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.6711    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -3.0340    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.4319    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -3.5152    5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.5372    7.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.1709    5.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    3.7644    7.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.2876    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    2.6303    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -0.2175    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.7961   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    1.0928    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    1.0490   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -0.3722    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -1.1053   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.3698   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.8554   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -0.3000   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -0.3362   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.2270   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -3.4344   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.0761   -4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -4.0950   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -6.9649   -5.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -7.4231   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -5.7957   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -4.9581    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -6.5874   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -7.3570    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -4.6459    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -3.9871    4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -3.2812    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -4.4224    4.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -7.9840   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -6.5351    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -7.4294   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -9.4416    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -8.2553    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -8.7181    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -7.4834    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -8.9122    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -2.2167   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -3.9995   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    1.1496   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.0608   -4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    6.2520   -3.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    5.0960   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652    7.1241   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    4.0678   -6.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    6.5753   -7.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    4.6365   -8.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    6.0557   -8.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    3.5794   -6.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 23 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 64 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  2  0
 71 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 76 83  1  0
 62 84  1  0
 84 85  1  0
 53 86  1  0
 86 87  1  0
  9 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 90 92  1  0
 92 93  1  0
 92 94  1  0
 94 95  1  0
 89  5  1  0
 86 12  1  0
 46 16  1  0
 84 55  1  0
 40 32  1  0
 83 64  1  0
  1 96  1  0
  1 97  1  0
  1 98  1  0
  4 99  1  0
  5100  1  0
  6101  1  0
  7102  1  0
  8103  1  0
  8104  1  0
  9105  1  0
 11106  1  0
 11107  1  0
 12108  1  0
 14109  1  0
 16110  1  0
 17111  1  0
 18112  1  0
 19113  1  0
 20114  1  0
 20115  1  0
 21116  1  0
 23117  1  0
 25118  1  0
 26119  1  0
 27120  1  0
 28121  1  0
 28122  1  0
 29123  1  0
 30124  1  0
 32125  1  0
 34126  1  0
 35127  1  0
 35128  1  0
 35129  1  0
 36130  1  0
 37131  1  0
 38132  1  0
 39133  1  0
 40134  1  0
 41135  1  0
 42136  1  0
 43137  1  0
 44138  1  0
 46139  1  0
 47140  1  0
 48141  1  0
 49142  1  0
 51143  1  0
 51144  1  0
 51145  1  0
 53146  1  0
 55147  1  0
 57148  1  0
 58149  1  0
 58150  1  0
 59151  1  0
 60152  1  0
 61153  1  0
 62154  1  0
 67155  1  0
 68156  1  0
 68157  1  0
 69158  1  0
 70159  1  0
 71160  1  0
 72161  1  0
 74162  1  0
 74163  1  0
 74164  1  0
 76165  1  0
 77166  1  0
 78167  1  0
 79168  1  0
 80169  1  0
 81170  1  0
 81171  1  0
 82172  1  0
 84173  1  0
 85174  1  0
 86175  1  0
 87176  1  0
 89177  1  0
 90178  1  0
 91179  1  0
 92180  1  0
 93181  1  0
 94182  1  0
 94183  1  0
 95184  1  0
M  END
Download

PDB for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB06677.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.867   9.499   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.867   7.959   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.465   7.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.797   7.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.797   9.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.465  10.269   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.337   9.499   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.878   9.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   7.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.209   7.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.541   7.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.541   9.499   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.209  10.269   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.873  10.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.210   9.499   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.873  11.809   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.547  10.269   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.210   7.959   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.879   9.499   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.465  11.809   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.198  10.269   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.530   9.499   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.134   7.188   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.482  10.986   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.873   7.188   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.465   5.648   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.465   4.108   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.209   5.648   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.861   3.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.861   1.802   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.465   1.032   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.797   1.802   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.797   3.337   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.129   4.108   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       3.337   1.802   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.878   1.802   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.878   0.262   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.209  -0.508   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.536   0.262   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.536   1.802   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.209   2.567   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.873   2.573   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.210   1.802   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.209   4.108   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.198   4.108   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.198   1.032   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.530   1.802   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.867   1.032   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.204   1.802   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.536   1.032   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.536  -0.514   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.204  -1.284   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.867  -0.514   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.873   1.802   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.205   1.032   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.873   3.343   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -11.542   1.802   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.205  -0.508   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -12.874   1.032   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      -8.627  -1.605   0.000  0.00  0.00           N+0
HETATM   61  O   UNK     0      -6.204  -2.824   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.546  -0.508   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.209  -2.048   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       6.209  -3.589   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.878  -4.359   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.541  -4.359   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.878  -3.589   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       7.541  -5.899   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.210  -4.359   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.541  -3.589   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.878  -5.899   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.209  -4.359   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.541  -2.048   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       4.878  -7.440   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.546  -8.221   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.546  -9.766   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.878 -10.536   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.209  -9.766   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       6.209  -8.221   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       7.541 -10.536   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       2.209  -7.456   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       2.214 -10.536   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       4.878 -12.077   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       5.573  12.077   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       2.995  11.387   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      10.205   9.499   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      10.205   7.959   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      11.542   7.188   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       4.461   6.418   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.129   5.648   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       1.797   6.418   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -11.205  -2.295   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -10.114  -1.203   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0     -10.515   0.283   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       2.209  -5.899   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   20                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   13   24                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14   17   18                                                  
CONECT   16   14                                                            
CONECT   17   15   19                                                       
CONECT   18   15                                                            
CONECT   19   17                                                            
CONECT   20    6                                                            
CONECT   21    1   22                                                       
CONECT   22   21                                                            
CONECT   23    4                                                            
CONECT   24    8   84   85                                                  
CONECT   25   11   87                                                       
CONECT   26    3   27                                                       
CONECT   27   26   29   33                                                  
CONECT   28   10                                                            
CONECT   29   27   30   45                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   27   34                                                  
CONECT   34   33   90                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   62                                                  
CONECT   38   37   39   63                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   36   44                                                  
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   29                                                            
CONECT   46   30   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52   60                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52   48                                                       
CONECT   54   50   55   56                                                  
CONECT   55   54   57   58                                                  
CONECT   56   54                                                            
CONECT   57   55   59                                                       
CONECT   58   55                                                            
CONECT   59   57                                                            
CONECT   60   51   93                                                       
CONECT   61   52                                                            
CONECT   62   37                                                            
CONECT   63   38   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64   70   71                                                  
CONECT   66   64   67   68                                                  
CONECT   67   66   69                                                       
CONECT   68   66                                                            
CONECT   69   67                                                            
CONECT   70   65   72   73                                                  
CONECT   71   65   74                                                       
CONECT   72   70   95                                                       
CONECT   73   70                                                            
CONECT   74   71   75   79                                                  
CONECT   75   74   76   81                                                  
CONECT   76   75   77   82                                                  
CONECT   77   76   78   83                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   74                                                       
CONECT   80   78                                                            
CONECT   81   75                                                            
CONECT   82   76                                                            
CONECT   83   77                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   87                                                            
CONECT   87   25   86   88                                                  
CONECT   88   87                                                            
CONECT   89   90                                                            
CONECT   90   34   89   91                                                  
CONECT   91   90                                                            
CONECT   92   93                                                            
CONECT   93   60   92   94                                                  
CONECT   94   93                                                            
CONECT   95   72                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  200    0
END
Download

3D PDB for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

COMPND    HMDB0006677
HETATM    1  C1  UNL     1      -2.202  10.181  -6.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.942   8.937  -5.598  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.750   8.412  -5.840  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.785   8.293  -4.710  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.350   7.077  -4.093  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.108   7.232  -2.609  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.459   8.387  -2.254  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.341   5.960  -2.224  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.530   4.895  -3.250  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.098   3.669  -2.707  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.126   3.107  -3.527  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.416   1.846  -2.919  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.041   1.973  -1.719  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.387   1.722  -0.565  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.293   1.717   0.515  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.081   2.793   1.396  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.290   3.597   1.664  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.259   3.213   0.698  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.877   3.533   3.028  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.748   4.853   3.777  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.243   5.864   2.920  1.00  0.00           O  
HETATM   22  O8  UNL     1       2.409   2.475   3.793  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.069   2.412   3.918  1.00  0.00           C  
HETATM   24  O9  UNL     1       0.730   1.348   4.769  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.019   1.770   5.869  1.00  0.00           C  
HETATM   26  C16 UNL     1       0.776   1.489   7.094  1.00  0.00           C  
HETATM   27  O10 UNL     1       0.182   1.820   8.284  1.00  0.00           O  
HETATM   28  C17 UNL     1       1.371   0.083   7.093  1.00  0.00           C  
HETATM   29  O11 UNL     1       1.950  -0.111   5.841  1.00  0.00           O  
HETATM   30  C18 UNL     1      -1.377   1.170   5.793  1.00  0.00           C  
HETATM   31  O12 UNL     1      -1.548  -0.157   5.892  1.00  0.00           O  
HETATM   32  C19 UNL     1      -1.976  -0.870   4.808  1.00  0.00           C  
HETATM   33  O13 UNL     1      -3.213  -1.460   4.970  1.00  0.00           O  
HETATM   34  C20 UNL     1      -3.612  -2.410   4.113  1.00  0.00           C  
HETATM   35  C21 UNL     1      -4.724  -3.259   4.730  1.00  0.00           C  
HETATM   36  C22 UNL     1      -2.561  -3.296   3.499  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.221  -4.251   4.478  1.00  0.00           O  
HETATM   38  C23 UNL     1      -1.313  -2.525   3.169  1.00  0.00           C  
HETATM   39  O15 UNL     1      -0.333  -3.361   2.671  1.00  0.00           O  
HETATM   40  C24 UNL     1      -0.893  -1.874   4.497  1.00  0.00           C  
HETATM   41  O16 UNL     1      -0.844  -2.868   5.467  1.00  0.00           O  
HETATM   42  C25 UNL     1      -2.464   1.917   6.546  1.00  0.00           C  
HETATM   43  O17 UNL     1      -3.651   1.604   5.889  1.00  0.00           O  
HETATM   44  C26 UNL     1      -2.246   3.373   6.484  1.00  0.00           C  
HETATM   45  O18 UNL     1      -2.829   4.096   5.759  1.00  0.00           O  
HETATM   46  C27 UNL     1       0.315   2.324   2.616  1.00  0.00           C  
HETATM   47  O19 UNL     1      -0.868   3.087   2.723  1.00  0.00           O  
HETATM   48  C28 UNL     1      -0.449   0.481  -0.518  1.00  0.00           C  
HETATM   49  N2  UNL     1      -1.832   0.789  -0.297  1.00  0.00           N  
HETATM   50  C29 UNL     1      -2.826  -0.138   0.025  1.00  0.00           C  
HETATM   51  C30 UNL     1      -4.229   0.421   0.280  1.00  0.00           C  
HETATM   52  O20 UNL     1      -2.708  -1.340   0.138  1.00  0.00           O  
HETATM   53  C31 UNL     1      -0.248  -0.295  -1.875  1.00  0.00           C  
HETATM   54  O21 UNL     1       1.062  -0.639  -1.878  1.00  0.00           O  
HETATM   55  C32 UNL     1       1.464  -1.885  -1.525  1.00  0.00           C  
HETATM   56  O22 UNL     1       2.506  -1.947  -0.667  1.00  0.00           O  
HETATM   57  C33 UNL     1       3.768  -1.788  -1.194  1.00  0.00           C  
HETATM   58  C34 UNL     1       3.918  -0.446  -1.827  1.00  0.00           C  
HETATM   59  O23 UNL     1       3.729   0.599  -0.917  1.00  0.00           O  
HETATM   60  C35 UNL     1       4.060  -2.848  -2.262  1.00  0.00           C  
HETATM   61  O24 UNL     1       4.258  -2.347  -3.509  1.00  0.00           O  
HETATM   62  C36 UNL     1       2.831  -3.760  -2.282  1.00  0.00           C  
HETATM   63  O25 UNL     1       2.997  -4.839  -3.069  1.00  0.00           O  
HETATM   64  C37 UNL     1       3.009  -6.040  -2.314  1.00  0.00           C  
HETATM   65  C38 UNL     1       2.860  -7.112  -3.383  1.00  0.00           C  
HETATM   66  O26 UNL     1       2.815  -8.323  -3.148  1.00  0.00           O  
HETATM   67  O27 UNL     1       2.765  -6.725  -4.725  1.00  0.00           O  
HETATM   68  C39 UNL     1       4.269  -6.335  -1.620  1.00  0.00           C  
HETATM   69  C40 UNL     1       4.249  -6.052  -0.145  1.00  0.00           C  
HETATM   70  O28 UNL     1       5.332  -6.717   0.413  1.00  0.00           O  
HETATM   71  C41 UNL     1       2.941  -6.515   0.526  1.00  0.00           C  
HETATM   72  N3  UNL     1       2.559  -5.406   1.337  1.00  0.00           N  
HETATM   73  C42 UNL     1       2.990  -5.335   2.702  1.00  0.00           C  
HETATM   74  C43 UNL     1       2.635  -4.183   3.573  1.00  0.00           C  
HETATM   75  O29 UNL     1       3.698  -6.235   3.251  1.00  0.00           O  
HETATM   76  C44 UNL     1       2.021  -7.015  -0.498  1.00  0.00           C  
HETATM   77  C45 UNL     1       0.655  -7.440   0.003  1.00  0.00           C  
HETATM   78  O30 UNL     1      -0.045  -8.035  -1.090  1.00  0.00           O  
HETATM   79  C46 UNL     1       0.626  -8.401   1.128  1.00  0.00           C  
HETATM   80  O31 UNL     1       1.262  -7.936   2.258  1.00  0.00           O  
HETATM   81  C47 UNL     1      -0.866  -8.514   1.531  1.00  0.00           C  
HETATM   82  O32 UNL     1      -1.042  -9.372   2.586  1.00  0.00           O  
HETATM   83  O33 UNL     1       1.872  -6.140  -1.559  1.00  0.00           O  
HETATM   84  C48 UNL     1       1.706  -2.833  -2.691  1.00  0.00           C  
HETATM   85  O34 UNL     1       0.570  -3.522  -3.082  1.00  0.00           O  
HETATM   86  C49 UNL     1      -0.598   0.698  -2.952  1.00  0.00           C  
HETATM   87  O35 UNL     1      -0.657   0.183  -4.215  1.00  0.00           O  
HETATM   88  O36 UNL     1      -2.828   4.758  -3.718  1.00  0.00           O  
HETATM   89  C50 UNL     1      -3.331   5.950  -4.250  1.00  0.00           C  
HETATM   90  C51 UNL     1      -3.885   5.771  -5.615  1.00  0.00           C  
HETATM   91  O37 UNL     1      -4.408   6.976  -6.123  1.00  0.00           O  
HETATM   92  C52 UNL     1      -3.006   5.086  -6.611  1.00  0.00           C  
HETATM   93  O38 UNL     1      -1.913   5.865  -6.930  1.00  0.00           O  
HETATM   94  C53 UNL     1      -3.845   5.018  -7.912  1.00  0.00           C  
HETATM   95  O39 UNL     1      -4.981   4.254  -7.695  1.00  0.00           O  
HETATM   96  H1  UNL     1      -2.769  10.036  -7.288  1.00  0.00           H  
HETATM   97  H2  UNL     1      -2.767  10.914  -5.739  1.00  0.00           H  
HETATM   98  H3  UNL     1      -1.237  10.667  -6.654  1.00  0.00           H  
HETATM   99  H4  UNL     1      -3.721   8.673  -4.473  1.00  0.00           H  
HETATM  100  H5  UNL     1      -1.365   6.826  -4.584  1.00  0.00           H  
HETATM  101  H6  UNL     1      -3.133   7.130  -2.145  1.00  0.00           H  
HETATM  102  H7  UNL     1      -1.455   9.010  -3.027  1.00  0.00           H  
HETATM  103  H8  UNL     1      -0.274   6.227  -2.217  1.00  0.00           H  
HETATM  104  H9  UNL     1      -1.626   5.604  -1.239  1.00  0.00           H  
HETATM  105  H10 UNL     1      -0.876   5.047  -4.159  1.00  0.00           H  
HETATM  106  H11 UNL     1       0.686   3.841  -3.666  1.00  0.00           H  
HETATM  107  H12 UNL     1      -0.521   2.926  -4.553  1.00  0.00           H  
HETATM  108  H13 UNL     1       1.250   1.529  -3.645  1.00  0.00           H  
HETATM  109  H14 UNL     1      -0.291   2.608  -0.373  1.00  0.00           H  
HETATM  110  H15 UNL     1       0.328   3.447   0.866  1.00  0.00           H  
HETATM  111  H16 UNL     1       2.132   4.696   1.439  1.00  0.00           H  
HETATM  112  H17 UNL     1       2.945   3.318  -0.217  1.00  0.00           H  
HETATM  113  H18 UNL     1       3.981   3.369   2.924  1.00  0.00           H  
HETATM  114  H19 UNL     1       3.303   4.793   4.723  1.00  0.00           H  
HETATM  115  H20 UNL     1       1.716   5.105   4.004  1.00  0.00           H  
HETATM  116  H21 UNL     1       2.888   6.720   3.290  1.00  0.00           H  
HETATM  117  H22 UNL     1       0.688   3.339   4.442  1.00  0.00           H  
HETATM  118  H23 UNL     1      -0.139   2.870   5.774  1.00  0.00           H  
HETATM  119  H24 UNL     1       1.690   2.157   7.021  1.00  0.00           H  
HETATM  120  H25 UNL     1      -0.453   1.168   8.652  1.00  0.00           H  
HETATM  121  H26 UNL     1       0.581  -0.637   7.346  1.00  0.00           H  
HETATM  122  H27 UNL     1       2.131   0.064   7.904  1.00  0.00           H  
HETATM  123  H28 UNL     1       2.628  -0.825   5.817  1.00  0.00           H  
HETATM  124  H29 UNL     1      -1.692   1.401   4.682  1.00  0.00           H  
HETATM  125  H30 UNL     1      -2.082  -0.198   3.943  1.00  0.00           H  
HETATM  126  H31 UNL     1      -4.117  -1.893   3.238  1.00  0.00           H  
HETATM  127  H32 UNL     1      -5.603  -2.593   4.782  1.00  0.00           H  
HETATM  128  H33 UNL     1      -4.434  -3.675   5.708  1.00  0.00           H  
HETATM  129  H34 UNL     1      -4.965  -4.012   3.957  1.00  0.00           H  
HETATM  130  H35 UNL     1      -2.931  -3.851   2.616  1.00  0.00           H  
HETATM  131  H36 UNL     1      -2.763  -5.052   4.455  1.00  0.00           H  
HETATM  132  H37 UNL     1      -1.463  -1.671   2.489  1.00  0.00           H  
HETATM  133  H38 UNL     1      -0.035  -3.034   1.788  1.00  0.00           H  
HETATM  134  H39 UNL     1       0.097  -1.432   4.313  1.00  0.00           H  
HETATM  135  H40 UNL     1      -0.172  -3.515   5.228  1.00  0.00           H  
HETATM  136  H41 UNL     1      -2.562   1.537   7.588  1.00  0.00           H  
HETATM  137  H42 UNL     1      -3.812   2.171   5.083  1.00  0.00           H  
HETATM  138  H43 UNL     1      -1.478   3.764   7.188  1.00  0.00           H  
HETATM  139  H44 UNL     1      -0.034   1.288   2.373  1.00  0.00           H  
HETATM  140  H45 UNL     1      -1.632   2.630   2.333  1.00  0.00           H  
HETATM  141  H46 UNL     1      -0.089  -0.218   0.231  1.00  0.00           H  
HETATM  142  H47 UNL     1      -2.122   1.796  -0.368  1.00  0.00           H  
HETATM  143  H48 UNL     1      -4.156   1.093   1.184  1.00  0.00           H  
HETATM  144  H49 UNL     1      -4.547   1.049  -0.562  1.00  0.00           H  
HETATM  145  H50 UNL     1      -4.939  -0.372   0.532  1.00  0.00           H  
HETATM  146  H51 UNL     1      -0.923  -1.105  -1.782  1.00  0.00           H  
HETATM  147  H52 UNL     1       0.548  -2.370  -1.050  1.00  0.00           H  
HETATM  148  H53 UNL     1       4.553  -1.855  -0.398  1.00  0.00           H  
HETATM  149  H54 UNL     1       3.208  -0.300  -2.665  1.00  0.00           H  
HETATM  150  H55 UNL     1       4.938  -0.336  -2.309  1.00  0.00           H  
HETATM  151  H56 UNL     1       4.104   0.227  -0.053  1.00  0.00           H  
HETATM  152  H57 UNL     1       4.913  -3.434  -1.927  1.00  0.00           H  
HETATM  153  H58 UNL     1       4.067  -3.076  -4.157  1.00  0.00           H  
HETATM  154  H59 UNL     1       2.631  -4.095  -1.231  1.00  0.00           H  
HETATM  155  H60 UNL     1       1.915  -6.965  -5.229  1.00  0.00           H  
HETATM  156  H61 UNL     1       4.574  -7.423  -1.719  1.00  0.00           H  
HETATM  157  H62 UNL     1       5.157  -5.796  -2.025  1.00  0.00           H  
HETATM  158  H63 UNL     1       4.439  -4.958   0.039  1.00  0.00           H  
HETATM  159  H64 UNL     1       6.170  -6.587  -0.102  1.00  0.00           H  
HETATM  160  H65 UNL     1       3.288  -7.357   1.226  1.00  0.00           H  
HETATM  161  H66 UNL     1       1.966  -4.646   0.986  1.00  0.00           H  
HETATM  162  H67 UNL     1       3.540  -3.987   4.223  1.00  0.00           H  
HETATM  163  H68 UNL     1       2.395  -3.281   2.970  1.00  0.00           H  
HETATM  164  H69 UNL     1       1.811  -4.422   4.272  1.00  0.00           H  
HETATM  165  H70 UNL     1       2.469  -7.984  -0.896  1.00  0.00           H  
HETATM  166  H71 UNL     1       0.094  -6.535   0.256  1.00  0.00           H  
HETATM  167  H72 UNL     1      -0.017  -7.429  -1.887  1.00  0.00           H  
HETATM  168  H73 UNL     1       0.894  -9.442   0.848  1.00  0.00           H  
HETATM  169  H74 UNL     1       0.937  -8.255   3.111  1.00  0.00           H  
HETATM  170  H75 UNL     1      -1.497  -8.718   0.647  1.00  0.00           H  
HETATM  171  H76 UNL     1      -1.137  -7.483   1.889  1.00  0.00           H  
HETATM  172  H77 UNL     1      -1.489  -8.912   3.374  1.00  0.00           H  
HETATM  173  H78 UNL     1       2.102  -2.217  -3.525  1.00  0.00           H  
HETATM  174  H79 UNL     1       0.222  -3.999  -2.291  1.00  0.00           H  
HETATM  175  H80 UNL     1      -1.582   1.150  -2.711  1.00  0.00           H  
HETATM  176  H81 UNL     1       0.231   0.061  -4.592  1.00  0.00           H  
HETATM  177  H82 UNL     1      -4.220   6.252  -3.601  1.00  0.00           H  
HETATM  178  H83 UNL     1      -4.792   5.096  -5.501  1.00  0.00           H  
HETATM  179  H84 UNL     1      -5.265   7.124  -5.597  1.00  0.00           H  
HETATM  180  H85 UNL     1      -2.763   4.068  -6.317  1.00  0.00           H  
HETATM  181  H86 UNL     1      -2.196   6.575  -7.550  1.00  0.00           H  
HETATM  182  H87 UNL     1      -3.256   4.637  -8.745  1.00  0.00           H  
HETATM  183  H88 UNL     1      -4.183   6.056  -8.170  1.00  0.00           H  
HETATM  184  H89 UNL     1      -4.871   3.579  -6.989  1.00  0.00           H  
CONECT    1    2   96   97   98
CONECT    2    3    3    4
CONECT    4    5   99
CONECT    5    6   89  100
CONECT    6    7    8  101
CONECT    7  102
CONECT    8    9  103  104
CONECT    9   10   88  105
CONECT   10   11
CONECT   11   12  106  107
CONECT   12   13   86  108
CONECT   13   14
CONECT   14   15   48  109
CONECT   15   16
CONECT   16   17   46  110
CONECT   17   18   19  111
CONECT   18  112
CONECT   19   20   22  113
CONECT   20   21  114  115
CONECT   21  116
CONECT   22   23
CONECT   23   24   46  117
CONECT   24   25
CONECT   25   26   30  118
CONECT   26   27   28  119
CONECT   27  120
CONECT   28   29  121  122
CONECT   29  123
CONECT   30   31   42  124
CONECT   31   32
CONECT   32   33   40  125
CONECT   33   34
CONECT   34   35   36  126
CONECT   35  127  128  129
CONECT   36   37   38  130
CONECT   37  131
CONECT   38   39   40  132
CONECT   39  133
CONECT   40   41  134
CONECT   41  135
CONECT   42   43   44  136
CONECT   43  137
CONECT   44   45   45  138
CONECT   46   47  139
CONECT   47  140
CONECT   48   49   53  141
CONECT   49   50  142
CONECT   50   51   52   52
CONECT   51  143  144  145
CONECT   53   54   86  146
CONECT   54   55
CONECT   55   56   84  147
CONECT   56   57
CONECT   57   58   60  148
CONECT   58   59  149  150
CONECT   59  151
CONECT   60   61   62  152
CONECT   61  153
CONECT   62   63   84  154
CONECT   63   64
CONECT   64   65   68   83
CONECT   65   66   66   67
CONECT   67  155
CONECT   68   69  156  157
CONECT   69   70   71  158
CONECT   70  159
CONECT   71   72   76  160
CONECT   72   73  161
CONECT   73   74   75   75
CONECT   74  162  163  164
CONECT   76   77   83  165
CONECT   77   78   79  166
CONECT   78  167
CONECT   79   80   81  168
CONECT   80  169
CONECT   81   82  170  171
CONECT   82  172
CONECT   84   85  173
CONECT   85  174
CONECT   86   87  175
CONECT   87  176
CONECT   88   89
CONECT   89   90  177
CONECT   90   91   92  178
CONECT   91  179
CONECT   92   93   94  180
CONECT   93  181
CONECT   94   95  182  183
CONECT   95  184
END
Download

SMILES for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

CC1OC(OC(C(O)C=O)C(OC2OC(CO)C(O)C(OC3OC(COC4CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)C(OC4OC(CO)C(O)C(OC5(CC(O)C(NC(C)=O)C(O5)C(O)C(O)CO)C(O)=O)C4O)C3NC(C)=O)C2O)C(O)CO)C(O)C(O)C1O
Download

INCHI for HMDB0006677 (Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc)

InChI=1S/C53H89N3O39/c1-14-31(72)37(78)38(79)49(85-14)90-41(22(70)9-59)42(23(71)10-60)91-50-39(80)46(34(75)24(11-61)86-50)93-48-30(56-17(4)65)44(36(77)26(88-48)13-84-27-5-18(66)28(54-15(2)63)43(89-27)32(73)20(68)7-57)92-51-40(81)47(35(76)25(12-62)87-51)95-53(52(82)83)6-19(67)29(55-16(3)64)45(94-53)33(74)21(69)8-58/h9,14,18-51,57-58,60-62,66-81H,5-8,10-13H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,82,83)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]- D-glucoseHMDB
2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-hydroxy-6-[({4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl}oxy)methyl]-3-[(1-hydroxyethylidene)amino]oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC53H89N3O39
Average Molecular Weight1392.2705
Monoisotopic Molecular Weight1391.507320121
IUPAC Name2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Traditional Name2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CAS Registry Number127783-56-6
SMILES
CC1OC(OC(C(O)C=O)C(OC2OC(CO)C(O)C(OC3OC(COC4CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)C(OC4OC(CO)C(O)C(OC5(CC(O)C(NC(C)=O)C(O5)C(O)C(O)CO)C(O)=O)C4O)C3NC(C)=O)C2O)C(O)CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H89N3O39/c1-14-31(72)37(78)38(79)49(85-14)90-41(22(70)9-59)42(23(71)10-60)91-50-39(80)46(34(75)24(11-61)86-50)93-48-30(56-17(4)65)44(36(77)26(88-48)13-84-27-5-18(66)28(54-15(2)63)43(89-27)32(73)20(68)7-57)92-51-40(81)47(35(76)25(12-62)87-51)95-53(52(82)83)6-19(67)29(55-16(3)64)45(94-53)33(74)21(69)8-58/h9,14,18-51,57-58,60-62,66-81H,5-8,10-13H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,82,83)
InChI KeyKJKXUFHSXFKOSF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • N-acyl-alpha-hexosamine
  • Fatty acyl glycoside
  • C-glucuronide
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • C-glycosyl compound
  • Ketal
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxide
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility106 g/LALOGPS
logP-2.6ALOGPS
logP-15ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count39ChemAxon
Hydrogen Donor Count25ChemAxon
Polar Surface Area677.26 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity290.76 m³·mol⁻¹ChemAxon
Polarizability131.73 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+346.60130932474
DeepCCS[M-H]-344.87830932474
DeepCCS[M-2H]-378.9130932474
DeepCCS[M+Na]+352.76430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.21 minutes32390414
Predicted by Siyang on May 30, 202218.117 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.7 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid842.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1523.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid288.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid47.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid274.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid145.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid590.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid512.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1340.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1136.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid237.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1819.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid442.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid697.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate777.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA871.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1003.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 10V, Positive-QTOFsplash10-00fr-1139000002-b3e463dc76cd98cd8b3c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 20V, Positive-QTOFsplash10-0fai-9315100006-07997043974344c5d0792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 40V, Positive-QTOFsplash10-004i-5936000404-d39704b5ad5d3005a2392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 10V, Negative-QTOFsplash10-03l0-1209000000-f5127390ad761c1e0fe22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 20V, Negative-QTOFsplash10-0ab9-3229000000-f20548011b164f5496282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 40V, Negative-QTOFsplash10-0c29-3439230000-59593dc57d074be2eeaa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 10V, Negative-QTOFsplash10-008c-9077000000-5c5f6d65859852f4e9c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 20V, Negative-QTOFsplash10-01wf-4459000000-0773f54344aa2f6001f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 40V, Negative-QTOFsplash10-0006-9604000102-8498958fd312fa6a5ec52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 10V, Positive-QTOFsplash10-004r-0793000000-8c437fcfece8b71a08202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 20V, Positive-QTOFsplash10-004i-1921000000-0473e2cce40723c974a22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc 40V, Positive-QTOFsplash10-0a4i-8947000000-e3ef4f144f6b30bcca082021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024023
KNApSAcK IDNot Available
Chemspider ID17216401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833677
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gronberg G, Lipniunas P, Lundgren T, Lindh F, Nilsson B: Isolation and structural analysis of three new disialylated oligosaccharides from human milk. Arch Biochem Biophys. 1990 May 1;278(2):297-311. [PubMed:2327786 ]