Hmdb loader

Showing metabocard for PE-NMe(11M3/13D5) (HMDB0113778)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 00:04:52 UTC
Update Date2022-11-30 19:25:14 UTC
HMDB IDHMDB0113778
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe(11M3/13D5)
DescriptionPE-NMe(11M3/13D5) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(11M3/13D5), in particular, consists of one chain of 11-(3-methyl-5-propylfuran-2-yl)undecanoic acid at the C-1 position and one chain of 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.
Structure
Data?1563873405
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0113778 (PE-NMe(11M3/13D5))


  Mrv1652309091702042D          

 62 63  0  0  1  0            999 V2000
   42.2098   -7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4709   -8.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2800  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7015   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9459   -7.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2952  -13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3893   -7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -8.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9044   -7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1859   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4715   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9004   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7570   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3255   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0399   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6110   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6149   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0425   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3293   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4689   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3281   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0839   -7.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1820   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0438   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1833   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6136   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6269   -9.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5989   -8.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7583   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8978   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8991   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2952  -12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7077  -11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8599   -9.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0412   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7557   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669   -9.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3660   -7.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5590   -7.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4474   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7557   -8.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7531   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7785   -8.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4728   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1846   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7077  -13.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123   -7.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1846   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6452  -10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702  -11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3268   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2952  -10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994   -8.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2264   -8.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702  -10.9381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0412   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 36 35  1  0  0  0  0
 40  3  1  0  0  0  0
 40 37  1  0  0  0  0
 41  4  1  0  0  0  0
 42  5  1  0  0  0  0
 42 41  1  0  0  0  0
 43 29  1  0  0  0  0
 43 37  2  0  0  0  0
 44 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 30  1  0  0  0  0
 45 40  2  0  0  0  0
 46 31  1  0  0  0  0
 46 41  2  0  0  0  0
 47 32  1  0  0  0  0
 47 42  2  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50  6  1  0  0  0  0
 50 35  1  0  0  0  0
 51 48  2  0  0  0  0
 52 49  2  0  0  0  0
 55 38  1  0  0  0  0
 55 48  1  0  0  0  0
 56 36  1  0  0  0  0
 57 39  1  0  0  0  0
 58 43  1  0  0  0  0
 58 45  1  0  0  0  0
 44 59  1  6  0  0  0
 59 49  1  0  0  0  0
 60 46  1  0  0  0  0
 60 47  1  0  0  0  0
 61 53  1  0  0  0  0
 61 54  2  0  0  0  0
 61 56  1  0  0  0  0
 61 57  1  0  0  0  0
 44 62  1  6  0  0  0
M  END
Download

3D MOL for HMDB0113778 (PE-NMe(11M3/13D5))

HMDB0113778
     RDKit          3D
PE-NMe(11M3/13D5)
147148  0  0  0  0  0  0  0  0999 V2000
  -13.9742   -0.1714    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3959    1.2434    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6848    1.6700   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1316    3.0897   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4578    3.5877   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9762    3.5900   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648    2.6949   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9011    2.9603   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    2.1336   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651    1.1832   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0063    1.8281   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    0.7777    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5008   -0.0452    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -1.0824    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652   -0.4461    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.3876    3.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -2.4092    3.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -2.0749    3.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.4513    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -1.1349    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.3389    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -3.5259    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.2894    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -3.3948    1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9090   -3.3364    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -2.3213    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.9742    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.5053    2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.0699    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.0805    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -1.2409    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -1.2734   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -0.4310   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426   -0.7682   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0999   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    1.5612   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757    2.1012    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4280    2.0379    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    2.8109    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8571    4.0526    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0007    4.5230    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935    5.8762    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1345    6.7800    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6460    6.2343   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6582    3.5873    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739    2.4858    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1036    1.2219   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -3.7093   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -3.9766   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -4.3014   -2.6391 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1708   -3.6645   -2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -3.4369   -3.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -5.8990   -3.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -6.8106   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -8.2418   -2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -9.1825   -1.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512  -10.5170   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8674    4.1261   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7426    4.9084   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2038    4.5240   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7103    5.7148   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9363   -0.1299    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6858   -0.6374    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9805   -0.7519   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5047    1.2444    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2357    1.9407    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0698    1.0079   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5907    1.5893   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2160    3.0889   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8908    3.7787   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8047    4.6585   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7876    3.0663   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793    2.8060   -2.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9319    1.5691   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2814    0.5526   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982    0.4562   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9123    2.4079    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    2.5049   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4621    1.2851    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5732    0.1856    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.5483   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -0.6548   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9786   -1.7604    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019   -1.6907    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.4200    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6076    0.1037    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.7753    4.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -1.9582    3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -3.2011    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -3.0133    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -1.4254    3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -3.0056    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -2.2194    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.5578    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.7123    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.3370    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -4.2942    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -3.3786    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -4.3091    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -0.4768    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9507    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.5265    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    0.8516    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -1.6665    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -1.9235    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067   -1.0848   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534   -2.3404   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -0.4542   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.6323   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322   -1.8219   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -0.5638    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0722   -0.1622   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7816   -0.2955   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7692    1.7959   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    2.1567   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921    3.1533    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494    1.5561    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7016    0.9773    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813    2.4222    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    6.2712    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970    5.8407    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0212    6.7692    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4753    7.8213    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0044    5.4149   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6499    7.0235   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146    5.9075   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6255    3.6258   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173    1.1945   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8470    0.3685    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150    1.1926   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -4.6586   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -2.9639   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -3.1967   -3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -6.7211   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -6.6646   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -8.4609   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -8.4377   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -9.0355   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866  -10.8469   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073  -10.4605   -2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287  -11.2018   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5934    4.7812    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8091    4.7157   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9430    6.0136   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1610    5.3810    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8735    6.3793   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5038    6.2405   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 41 45  2  0
 45 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
  8 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60  6  2  0
 46 39  2  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  0
 12 80  1  0
 13 81  1  0
 13 82  1  0
 14 83  1  0
 14 84  1  0
 15 85  1  0
 15 86  1  0
 16 87  1  0
 16 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 19 94  1  0
 20 95  1  0
 20 96  1  0
 24 97  1  1
 25 98  1  0
 25 99  1  0
 29100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 32106  1  0
 32107  1  0
 33108  1  0
 33109  1  0
 34110  1  0
 34111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 36115  1  0
 37116  1  0
 37117  1  0
 38118  1  0
 38119  1  0
 42120  1  0
 42121  1  0
 43122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 44126  1  0
 45127  1  0
 47128  1  0
 47129  1  0
 47130  1  0
 48131  1  0
 48132  1  0
 52133  1  0
 54134  1  0
 54135  1  0
 55136  1  0
 55137  1  0
 56138  1  0
 57139  1  0
 57140  1  0
 57141  1  0
 59142  1  0
 59143  1  0
 59144  1  0
 61145  1  0
 61146  1  0
 61147  1  0
M  END
Download

3D SDF for HMDB0113778 (PE-NMe(11M3/13D5))


  Mrv1652309091702042D          

 62 63  0  0  1  0            999 V2000
   42.2098   -7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4709   -8.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2800  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7015   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9459   -7.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2952  -13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3893   -7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -8.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9044   -7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1859   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4715   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9004   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7570   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3255   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0399   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6110   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6149   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0425   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3293   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4689   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3281   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0839   -7.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1820   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0438   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1833   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6136   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6269   -9.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5989   -8.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7583   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8978   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8991   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2952  -12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7077  -11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8599   -9.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0412   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7557   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669   -9.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3660   -7.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5590   -7.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4474   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7557   -8.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7531   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7785   -8.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4728   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1846   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7077  -13.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123   -7.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1846   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6452  -10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702  -11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3268   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2952  -10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994   -8.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2264   -8.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702  -10.9381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0412   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 36 35  1  0  0  0  0
 40  3  1  0  0  0  0
 40 37  1  0  0  0  0
 41  4  1  0  0  0  0
 42  5  1  0  0  0  0
 42 41  1  0  0  0  0
 43 29  1  0  0  0  0
 43 37  2  0  0  0  0
 44 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 30  1  0  0  0  0
 45 40  2  0  0  0  0
 46 31  1  0  0  0  0
 46 41  2  0  0  0  0
 47 32  1  0  0  0  0
 47 42  2  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50  6  1  0  0  0  0
 50 35  1  0  0  0  0
 51 48  2  0  0  0  0
 52 49  2  0  0  0  0
 55 38  1  0  0  0  0
 55 48  1  0  0  0  0
 56 36  1  0  0  0  0
 57 39  1  0  0  0  0
 58 43  1  0  0  0  0
 58 45  1  0  0  0  0
 44 59  1  6  0  0  0
 59 49  1  0  0  0  0
 60 46  1  0  0  0  0
 60 47  1  0  0  0  0
 61 53  1  0  0  0  0
 61 54  2  0  0  0  0
 61 56  1  0  0  0  0
 61 57  1  0  0  0  0
 44 62  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0113778

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C49H86NO10P/c1-7-9-24-31-46-41(4)42(5)47(60-46)32-26-21-17-12-10-11-13-19-23-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50-6)38-55-48(51)33-27-22-18-15-14-16-20-25-30-45-40(3)37-43(58-45)29-8-2/h37,44,50H,7-36,38-39H2,1-6H3,(H,53,54)/t44-/m1/s1

> <INCHI_KEY>
UKVHTNWQPFCMKZ-USYZEHPZSA-N

> <FORMULA>
C49H86NO10P

> <MOLECULAR_WEIGHT>
880.198

> <EXACT_MASS>
879.598934971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
107.8628752876823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
12.846178092697674

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8562069256834595

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536700068

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000002

> <JCHEM_REFRACTIVITY>
246.32730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0113778 (PE-NMe(11M3/13D5))

HMDB0113778
     RDKit          3D
PE-NMe(11M3/13D5)
147148  0  0  0  0  0  0  0  0999 V2000
  -13.9742   -0.1714    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3959    1.2434    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6848    1.6700   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1316    3.0897   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4578    3.5877   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9762    3.5900   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648    2.6949   -2.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9011    2.9603   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7403    2.1336   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3651    1.1832   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0063    1.8281   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    0.7777    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5008   -0.0452    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -1.0824    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652   -0.4461    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.3876    3.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -2.4092    3.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -2.0749    3.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.4513    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -1.1349    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.3389    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -3.5259    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.2894    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -3.3948    1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9090   -3.3364    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -2.3213    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.9742    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.5053    2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.0699    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.0805    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -1.2409    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -1.2734   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -0.4310   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426   -0.7682   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0999   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    1.5612   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757    2.1012    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4280    2.0379    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    2.8109    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8571    4.0526    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0007    4.5230    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935    5.8762    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1345    6.7800    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6460    6.2343   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6582    3.5873    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739    2.4858    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1036    1.2219   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -3.7093   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -3.9766   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -4.3014   -2.6391 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1708   -3.6645   -2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -3.4369   -3.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -5.8990   -3.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -6.8106   -2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -8.2418   -2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -9.1825   -1.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512  -10.5170   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8674    4.1261   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7426    4.9084   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2038    4.5240   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7103    5.7148   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9363   -0.1299    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6858   -0.6374    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9805   -0.7519   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5047    1.2444    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2357    1.9407    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0698    1.0079   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5907    1.5893   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2160    3.0889   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8908    3.7787   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8047    4.6585   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7876    3.0663   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793    2.8060   -2.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9319    1.5691   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2814    0.5526   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982    0.4562   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9123    2.4079    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    2.5049   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4621    1.2851    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5732    0.1856    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.5483   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -0.6548   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9786   -1.7604    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019   -1.6907    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.4200    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6076    0.1037    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.7753    4.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -1.9582    3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -3.2011    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -3.0133    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -1.4254    3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -3.0056    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -2.2194    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.5578    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.7123    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.3370    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -4.2942    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -3.3786    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -4.3091    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -0.4768    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9507    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.5265    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    0.8516    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -1.6665    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -1.9235    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067   -1.0848   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534   -2.3404   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -0.4542   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.6323   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322   -1.8219   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -0.5638    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0722   -0.1622   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7816   -0.2955   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7692    1.7959   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    2.1567   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921    3.1533    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494    1.5561    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7016    0.9773    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813    2.4222    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    6.2712    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970    5.8407    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0212    6.7692    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4753    7.8213    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0044    5.4149   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6499    7.0235   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146    5.9075   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6255    3.6258   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173    1.1945   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8470    0.3685    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150    1.1926   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -4.6586   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -2.9639   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -3.1967   -3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -6.7211   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -6.6646   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -8.4609   -3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -8.4377   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -9.0355   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866  -10.8469   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073  -10.4605   -2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287  -11.2018   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5934    4.7812    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8091    4.7157   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9430    6.0136   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1610    5.3810    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8735    6.3793   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5038    6.2405   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 41 45  2  0
 45 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
  8 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60  6  2  0
 46 39  2  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  0
 12 80  1  0
 13 81  1  0
 13 82  1  0
 14 83  1  0
 14 84  1  0
 15 85  1  0
 15 86  1  0
 16 87  1  0
 16 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 19 94  1  0
 20 95  1  0
 20 96  1  0
 24 97  1  1
 25 98  1  0
 25 99  1  0
 29100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 32106  1  0
 32107  1  0
 33108  1  0
 33109  1  0
 34110  1  0
 34111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 36115  1  0
 37116  1  0
 37117  1  0
 38118  1  0
 38119  1  0
 42120  1  0
 42121  1  0
 43122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 44126  1  0
 45127  1  0
 47128  1  0
 47129  1  0
 47130  1  0
 48131  1  0
 48132  1  0
 52133  1  0
 54134  1  0
 54135  1  0
 55136  1  0
 55137  1  0
 56138  1  0
 57139  1  0
 57140  1  0
 57141  1  0
 59142  1  0
 59143  1  0
 59144  1  0
 61145  1  0
 61146  1  0
 61147  1  0
M  END
Download

PDB for HMDB0113778 (PE-NMe(11M3/13D5))

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0      78.792 -13.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.146 -15.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.256 -19.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      72.243 -12.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      68.966 -13.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.818 -25.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      77.260 -13.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.677 -15.518   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      76.355 -14.356   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      61.947 -15.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      60.613 -16.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      63.281 -16.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      59.280 -15.798   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.941 -15.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.275 -16.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.607 -16.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      64.614 -15.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.608 -15.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.946 -16.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.273 -15.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      65.948 -16.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.942 -16.568   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.612 -15.798   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      74.823 -14.195   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.940 -16.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      67.282 -15.798   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.276 -15.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      55.279 -16.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.304 -16.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.606 -15.798   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      73.918 -15.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      68.615 -16.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.609 -16.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.945 -15.798   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.818 -23.085   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.588 -21.752   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.605 -18.420   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.610 -15.798   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.944 -18.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.111 -18.099   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      71.616 -13.946   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      70.110 -14.266   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.835 -17.086   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.944 -16.568   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.272 -16.568   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      72.386 -15.280   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      69.949 -15.798   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.943 -15.798   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.611 -16.568   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      53.588 -24.419   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      45.943 -14.258   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      52.611 -18.108   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      49.738 -20.418   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      51.278 -21.958   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      47.277 -16.568   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      52.818 -20.418   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      51.278 -18.878   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      29.866 -15.941   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      51.278 -15.798   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      71.356 -16.424   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      51.278 -20.418   0.000  0.00  0.00           P+0
HETATM   62  H   UNK     0      48.610 -17.338   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   50                                                            
CONECT    7    1    9                                                       
CONECT    8    2   29                                                       
CONECT    9    7   24                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   17                                                       
CONECT   13   11   19                                                       
CONECT   14   15   16                                                       
CONECT   15   14   18                                                       
CONECT   16   14   20                                                       
CONECT   17   12   21                                                       
CONECT   18   15   22                                                       
CONECT   19   13   23                                                       
CONECT   20   16   25                                                       
CONECT   21   17   26                                                       
CONECT   22   18   27                                                       
CONECT   23   19   28                                                       
CONECT   24    9   31                                                       
CONECT   25   20   30                                                       
CONECT   26   21   32                                                       
CONECT   27   22   33                                                       
CONECT   28   23   34                                                       
CONECT   29    8   43                                                       
CONECT   30   25   45                                                       
CONECT   31   24   46                                                       
CONECT   32   26   47                                                       
CONECT   33   27   48                                                       
CONECT   34   28   49                                                       
CONECT   35   36   50                                                       
CONECT   36   35   56                                                       
CONECT   37   40   43                                                       
CONECT   38   44   55                                                       
CONECT   39   44   57                                                       
CONECT   40    3   37   45                                                  
CONECT   41    4   42   46                                                  
CONECT   42    5   41   47                                                  
CONECT   43   29   37   58                                                  
CONECT   44   38   39   59   62                                             
CONECT   45   30   40   58                                                  
CONECT   46   31   41   60                                                  
CONECT   47   32   42   60                                                  
CONECT   48   33   51   55                                                  
CONECT   49   34   52   59                                                  
CONECT   50    6   35                                                       
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   61                                                            
CONECT   54   61                                                            
CONECT   55   38   48                                                       
CONECT   56   36   61                                                       
CONECT   57   39   61                                                       
CONECT   58   43   45                                                       
CONECT   59   44   49                                                       
CONECT   60   46   47                                                       
CONECT   61   53   54   56   57                                             
CONECT   62   44                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END
Download

3D PDB for HMDB0113778 (PE-NMe(11M3/13D5))

COMPND    HMDB0113778
HETATM    1  C1  UNL     1     -13.974  -0.171   0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.396   1.243   0.518  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.685   1.670  -0.747  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.132   3.090  -1.063  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.458   3.588  -2.328  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.976   3.590  -2.165  1.00  0.00           C  
HETATM    7  O1  UNL     1     -11.165   2.695  -2.635  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.901   2.960  -2.330  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.740   2.134  -2.710  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.365   1.183  -1.604  1.00  0.00           C  
HETATM   11  C10 UNL     1      -8.006   1.828  -0.309  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.646   0.778   0.719  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.501  -0.045   0.270  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.105  -1.082   1.322  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.665  -0.446   2.598  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.282  -1.388   3.659  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.248  -2.409   3.489  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.844  -2.075   3.169  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.637  -1.451   1.850  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.178  -1.135   1.524  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.355  -2.339   1.476  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.751  -3.526   1.657  1.00  0.00           O  
HETATM   23  O3  UNL     1       1.032  -2.289   1.211  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.853  -3.395   1.162  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.909  -3.336   2.207  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.835  -2.321   2.157  1.00  0.00           O  
HETATM   27  C23 UNL     1       3.704  -0.974   2.193  1.00  0.00           C  
HETATM   28  O5  UNL     1       2.534  -0.505   2.286  1.00  0.00           O  
HETATM   29  C24 UNL     1       4.885  -0.070   2.124  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.401   0.080   0.684  1.00  0.00           C  
HETATM   31  C26 UNL     1       5.847  -1.241   0.154  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.350  -1.273  -1.235  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.549  -0.431  -1.540  1.00  0.00           C  
HETATM   34  C29 UNL     1       8.743  -0.768  -0.719  1.00  0.00           C  
HETATM   35  C30 UNL     1       9.916   0.100  -1.166  1.00  0.00           C  
HETATM   36  C31 UNL     1       9.665   1.561  -1.054  1.00  0.00           C  
HETATM   37  C32 UNL     1       9.376   2.101   0.283  1.00  0.00           C  
HETATM   38  C33 UNL     1      10.428   2.038   1.324  1.00  0.00           C  
HETATM   39  C34 UNL     1      11.658   2.811   1.051  1.00  0.00           C  
HETATM   40  O6  UNL     1      11.857   4.053   1.511  1.00  0.00           O  
HETATM   41  C35 UNL     1      13.001   4.523   1.137  1.00  0.00           C  
HETATM   42  C36 UNL     1      13.593   5.876   1.443  1.00  0.00           C  
HETATM   43  C37 UNL     1      13.135   6.780   0.290  1.00  0.00           C  
HETATM   44  C38 UNL     1      13.646   6.234  -1.028  1.00  0.00           C  
HETATM   45  C39 UNL     1      13.658   3.587   0.377  1.00  0.00           C  
HETATM   46  C40 UNL     1      12.774   2.486   0.333  1.00  0.00           C  
HETATM   47  C41 UNL     1      13.104   1.222  -0.363  1.00  0.00           C  
HETATM   48  C42 UNL     1       2.395  -3.709  -0.212  1.00  0.00           C  
HETATM   49  O7  UNL     1       1.319  -3.977  -1.075  1.00  0.00           O  
HETATM   50  P1  UNL     1       1.789  -4.301  -2.639  1.00  0.00           P  
HETATM   51  O8  UNL     1       3.171  -3.665  -2.822  1.00  0.00           O  
HETATM   52  O9  UNL     1       0.759  -3.437  -3.670  1.00  0.00           O  
HETATM   53  O10 UNL     1       1.916  -5.899  -3.048  1.00  0.00           O  
HETATM   54  C43 UNL     1       1.806  -6.811  -2.038  1.00  0.00           C  
HETATM   55  C44 UNL     1       1.933  -8.242  -2.523  1.00  0.00           C  
HETATM   56  N1  UNL     1       1.812  -9.183  -1.425  1.00  0.00           N  
HETATM   57  C45 UNL     1       1.951 -10.517  -2.019  1.00  0.00           C  
HETATM   58  C46 UNL     1      -9.867   4.126  -1.601  1.00  0.00           C  
HETATM   59  C47 UNL     1      -8.743   4.908  -1.034  1.00  0.00           C  
HETATM   60  C48 UNL     1     -11.204   4.524  -1.498  1.00  0.00           C  
HETATM   61  C49 UNL     1     -11.710   5.715  -0.810  1.00  0.00           C  
HETATM   62  H1  UNL     1     -12.936  -0.130   1.222  1.00  0.00           H  
HETATM   63  H2  UNL     1     -14.686  -0.637   1.570  1.00  0.00           H  
HETATM   64  H3  UNL     1     -13.981  -0.752  -0.085  1.00  0.00           H  
HETATM   65  H4  UNL     1     -15.505   1.244   0.314  1.00  0.00           H  
HETATM   66  H5  UNL     1     -14.236   1.941   1.350  1.00  0.00           H  
HETATM   67  H6  UNL     1     -14.070   1.008  -1.575  1.00  0.00           H  
HETATM   68  H7  UNL     1     -12.591   1.589  -0.622  1.00  0.00           H  
HETATM   69  H8  UNL     1     -15.216   3.089  -1.208  1.00  0.00           H  
HETATM   70  H9  UNL     1     -13.891   3.779  -0.231  1.00  0.00           H  
HETATM   71  H10 UNL     1     -13.805   4.658  -2.441  1.00  0.00           H  
HETATM   72  H11 UNL     1     -13.788   3.066  -3.238  1.00  0.00           H  
HETATM   73  H12 UNL     1      -7.879   2.806  -2.958  1.00  0.00           H  
HETATM   74  H13 UNL     1      -8.932   1.569  -3.648  1.00  0.00           H  
HETATM   75  H14 UNL     1      -9.281   0.553  -1.428  1.00  0.00           H  
HETATM   76  H15 UNL     1      -7.598   0.456  -1.961  1.00  0.00           H  
HETATM   77  H16 UNL     1      -8.912   2.408   0.090  1.00  0.00           H  
HETATM   78  H17 UNL     1      -7.130   2.505  -0.404  1.00  0.00           H  
HETATM   79  H18 UNL     1      -7.462   1.285   1.704  1.00  0.00           H  
HETATM   80  H19 UNL     1      -8.573   0.186   0.883  1.00  0.00           H  
HETATM   81  H20 UNL     1      -5.622   0.548  -0.028  1.00  0.00           H  
HETATM   82  H21 UNL     1      -6.800  -0.655  -0.610  1.00  0.00           H  
HETATM   83  H22 UNL     1      -6.979  -1.760   1.454  1.00  0.00           H  
HETATM   84  H23 UNL     1      -5.302  -1.691   0.889  1.00  0.00           H  
HETATM   85  H24 UNL     1      -4.999   0.420   2.478  1.00  0.00           H  
HETATM   86  H25 UNL     1      -6.608   0.104   3.054  1.00  0.00           H  
HETATM   87  H26 UNL     1      -5.008  -0.775   4.584  1.00  0.00           H  
HETATM   88  H27 UNL     1      -6.234  -1.958   3.959  1.00  0.00           H  
HETATM   89  H28 UNL     1      -4.646  -3.201   2.766  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.260  -3.013   4.476  1.00  0.00           H  
HETATM   91  H30 UNL     1      -2.408  -1.425   3.994  1.00  0.00           H  
HETATM   92  H31 UNL     1      -2.202  -3.006   3.255  1.00  0.00           H  
HETATM   93  H32 UNL     1      -2.961  -2.219   1.075  1.00  0.00           H  
HETATM   94  H33 UNL     1      -3.245  -0.558   1.697  1.00  0.00           H  
HETATM   95  H34 UNL     1      -1.204  -0.712   0.482  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.785  -0.337   2.162  1.00  0.00           H  
HETATM   97  H36 UNL     1       1.207  -4.294   1.406  1.00  0.00           H  
HETATM   98  H37 UNL     1       2.419  -3.379   3.242  1.00  0.00           H  
HETATM   99  H38 UNL     1       3.497  -4.309   2.189  1.00  0.00           H  
HETATM  100  H39 UNL     1       5.703  -0.477   2.737  1.00  0.00           H  
HETATM  101  H40 UNL     1       4.574   0.951   2.451  1.00  0.00           H  
HETATM  102  H41 UNL     1       4.557   0.526   0.122  1.00  0.00           H  
HETATM  103  H42 UNL     1       6.178   0.852   0.735  1.00  0.00           H  
HETATM  104  H43 UNL     1       6.604  -1.667   0.874  1.00  0.00           H  
HETATM  105  H44 UNL     1       4.972  -1.924   0.210  1.00  0.00           H  
HETATM  106  H45 UNL     1       5.507  -1.085  -1.938  1.00  0.00           H  
HETATM  107  H46 UNL     1       6.653  -2.340  -1.463  1.00  0.00           H  
HETATM  108  H47 UNL     1       7.826  -0.454  -2.606  1.00  0.00           H  
HETATM  109  H48 UNL     1       7.220   0.632  -1.342  1.00  0.00           H  
HETATM  110  H49 UNL     1       9.032  -1.822  -0.894  1.00  0.00           H  
HETATM  111  H50 UNL     1       8.612  -0.564   0.364  1.00  0.00           H  
HETATM  112  H51 UNL     1      10.072  -0.162  -2.250  1.00  0.00           H  
HETATM  113  H52 UNL     1      10.782  -0.295  -0.634  1.00  0.00           H  
HETATM  114  H53 UNL     1       8.769   1.796  -1.707  1.00  0.00           H  
HETATM  115  H54 UNL     1      10.484   2.157  -1.568  1.00  0.00           H  
HETATM  116  H55 UNL     1       8.992   3.153   0.141  1.00  0.00           H  
HETATM  117  H56 UNL     1       8.449   1.556   0.660  1.00  0.00           H  
HETATM  118  H57 UNL     1      10.702   0.977   1.578  1.00  0.00           H  
HETATM  119  H58 UNL     1       9.981   2.422   2.285  1.00  0.00           H  
HETATM  120  H59 UNL     1      13.227   6.271   2.390  1.00  0.00           H  
HETATM  121  H60 UNL     1      14.697   5.841   1.384  1.00  0.00           H  
HETATM  122  H61 UNL     1      12.021   6.769   0.305  1.00  0.00           H  
HETATM  123  H62 UNL     1      13.475   7.821   0.437  1.00  0.00           H  
HETATM  124  H63 UNL     1      13.004   5.415  -1.417  1.00  0.00           H  
HETATM  125  H64 UNL     1      13.650   7.024  -1.811  1.00  0.00           H  
HETATM  126  H65 UNL     1      14.715   5.908  -0.914  1.00  0.00           H  
HETATM  127  H66 UNL     1      14.625   3.626  -0.103  1.00  0.00           H  
HETATM  128  H67 UNL     1      12.617   1.194  -1.349  1.00  0.00           H  
HETATM  129  H68 UNL     1      12.847   0.369   0.309  1.00  0.00           H  
HETATM  130  H69 UNL     1      14.215   1.193  -0.578  1.00  0.00           H  
HETATM  131  H70 UNL     1       2.956  -4.659  -0.120  1.00  0.00           H  
HETATM  132  H71 UNL     1       3.073  -2.964  -0.626  1.00  0.00           H  
HETATM  133  H72 UNL     1      -0.091  -3.197  -3.226  1.00  0.00           H  
HETATM  134  H73 UNL     1       0.923  -6.721  -1.409  1.00  0.00           H  
HETATM  135  H74 UNL     1       2.705  -6.665  -1.367  1.00  0.00           H  
HETATM  136  H75 UNL     1       1.106  -8.461  -3.229  1.00  0.00           H  
HETATM  137  H76 UNL     1       2.942  -8.438  -2.971  1.00  0.00           H  
HETATM  138  H77 UNL     1       2.626  -9.035  -0.786  1.00  0.00           H  
HETATM  139  H78 UNL     1       2.987 -10.847  -2.113  1.00  0.00           H  
HETATM  140  H79 UNL     1       1.407 -10.461  -2.989  1.00  0.00           H  
HETATM  141  H80 UNL     1       1.329 -11.202  -1.382  1.00  0.00           H  
HETATM  142  H81 UNL     1      -8.593   4.781   0.041  1.00  0.00           H  
HETATM  143  H82 UNL     1      -7.809   4.716  -1.631  1.00  0.00           H  
HETATM  144  H83 UNL     1      -8.943   6.014  -1.173  1.00  0.00           H  
HETATM  145  H84 UNL     1     -12.161   5.381   0.168  1.00  0.00           H  
HETATM  146  H85 UNL     1     -10.873   6.379  -0.536  1.00  0.00           H  
HETATM  147  H86 UNL     1     -12.504   6.240  -1.382  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   60   60
CONECT    7    8
CONECT    8    9   58   58
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   48   97
CONECT   25   26   98   99
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34  108  109
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39   40   46   46
CONECT   40   41
CONECT   41   42   45   45
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44  124  125  126
CONECT   45   46  127
CONECT   46   47
CONECT   47  128  129  130
CONECT   48   49  131  132
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  133
CONECT   53   54
CONECT   54   55  134  135
CONECT   55   56  136  137
CONECT   56   57  138
CONECT   57  139  140  141
CONECT   58   59   60
CONECT   59  142  143  144
CONECT   60   61
CONECT   61  145  146  147
END
Download

SMILES for HMDB0113778 (PE-NMe(11M3/13D5))

[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
Download

INCHI for HMDB0113778 (PE-NMe(11M3/13D5))

InChI=1S/C49H86NO10P/c1-7-9-24-31-46-41(4)42(5)47(60-46)32-26-21-17-12-10-11-13-19-23-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50-6)38-55-48(51)33-27-22-18-15-14-16-20-25-30-45-40(3)37-43(58-45)29-8-2/h37,44,50H,7-36,38-39H2,1-6H3,(H,53,54)/t44-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinateGenerator
PE-NMe(MonoMe(11,3)/DiMe(13,5))SMPDB
MMPE(11M3/13D5)SMPDB
MMPE(MonoMe(11,3)/DiMe(13,5))SMPDB
monomethylphosphatidylethanolamineSMPDB
N-monomethylphosphatidylethanolamineSMPDB
phosphatidyl-N-methylethanolamineSMPDB
PE-NMe(11M3/13D5)SMPDB
Chemical FormulaC49H86NO10P
Average Molecular Weight880.198
Monoisotopic Molecular Weight879.598934971
IUPAC Name[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
InChI Identifier
InChI=1S/C49H86NO10P/c1-7-9-24-31-46-41(4)42(5)47(60-46)32-26-21-17-12-10-11-13-19-23-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50-6)38-55-48(51)33-27-22-18-15-14-16-20-25-30-45-40(3)37-43(58-45)29-8-2/h37,44,50H,7-36,38-39H2,1-6H3,(H,53,54)/t44-/m1/s1
InChI KeyUKVHTNWQPFCMKZ-USYZEHPZSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentMonomethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Monomethylphosphatidylethanolamine
  • Furanoid fatty acid
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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
logP7.97ALOGPS
logP12.85ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area146.67 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity246.33 m³·mol⁻¹ChemAxon
Polarizability107.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+309.17831661259
DarkChem[M-H]-291.27531661259
DeepCCS[M+H]+300.64130932474
DeepCCS[M-H]-298.42430932474
DeepCCS[M-2H]-331.66530932474
DeepCCS[M+Na]+306.38130932474
AllCCS[M+H]+282.832859911
AllCCS[M+H-H2O]+282.832859911
AllCCS[M+NH4]+282.932859911
AllCCS[M+Na]+282.932859911
AllCCS[M-H]-276.032859911
AllCCS[M+Na-2H]-283.432859911
AllCCS[M+HCOO]-291.532859911

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, 2022.9.33 minutes32390414
Predicted by Siyang on May 30, 202233.7176 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4611.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid416.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid392.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1030.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1600.2 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 Acid1532.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)160.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3427.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1255.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3532.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1204.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid753.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate246.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA410.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe(11M3/13D5)[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15512.3Standard polar33892256
PE-NMe(11M3/13D5)[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15480.7Standard non polar33892256
PE-NMe(11M3/13D5)[H][C@@](COC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15841.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(11M3/13D5) 10V, Positive-QTOFsplash10-053r-4300000690-46b078a12c463dc43d952021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(11M3/13D5) 20V, Positive-QTOFsplash10-0a5i-5100009430-3101247097932568245e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(11M3/13D5) 40V, Positive-QTOFsplash10-0a4i-9110000000-c069df34a48f81d081712021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(11M3/13D5) 10V, Negative-QTOFsplash10-0fb9-4400010090-1acc69a44acf61130bf92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(11M3/13D5) 20V, Negative-QTOFsplash10-004j-9827110020-8ae90da3a0559bf8300c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(11M3/13D5) 40V, Negative-QTOFsplash10-004i-9000000000-ea18cea352d322e52f4e2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available