Hmdb loader

Showing metabocard for p-Lacto-N-octaose (HMDB0006691)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-30 10:40:40 UTC
Update Date2021-09-14 15:45:58 UTC
HMDB IDHMDB0006691
Secondary Accession Numbers
  • HMDB06691
Metabolite Identification
Common Namep-Lacto-N-octaose
Descriptionp-Lacto-N-octaose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. p-Lacto-N-octaose 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 p-lacto-N-octaose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on p-Lacto-N-octaose.
Structure
Data?1582752399
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006691 (p-Lacto-N-octaose)


  Mrv0541 06301311522D          

 98104  0  0  1  0            999 V2000
   21.3182   -4.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3182   -5.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.6050   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8888   -5.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006691 (p-Lacto-N-octaose)

HMDB0006691
     RDKit          3D
p-Lacto-N-octaose
189195  0  0  0  0  0  0  0  0999 V2000
   -0.2258   -4.7280   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -3.9085   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -4.6243    0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -2.5115   -0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.5959    0.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759   -0.7944    1.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1210   -0.2042    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.6654    1.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6312    0.4211    2.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5371    0.7339    3.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7578    2.4834    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006691 (p-Lacto-N-octaose)


  Mrv0541 06301311522D          

 98104  0  0  1  0            999 V2000
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   19.8888   -4.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1755   -4.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4593   -4.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4593   -5.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1755   -5.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7432   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0299   -5.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0299   -4.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3138   -4.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6005   -4.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6005   -5.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3138   -5.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8844   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682   -5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682   -4.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4549   -4.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7388   -4.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7388   -5.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4549   -5.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0255   -4.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093   -4.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5960   -4.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8828   -4.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8828   -5.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932   -5.8191    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3065   -5.4066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5932   -6.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770   -7.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1609   -6.6470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4476   -7.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476   -7.8816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1609   -8.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8770   -7.8816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7315   -8.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476   -8.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3476   -9.5030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6314   -9.9155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9182   -9.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -8.6752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6314   -8.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2020   -8.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -8.6752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4860   -9.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7726   -8.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0565   -8.6752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3432   -8.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -9.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -9.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726  -10.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0315   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4580   -4.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4580   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0315   -6.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6020   -4.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755   -6.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3182   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4622   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3138   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7432   -4.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3138   -6.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6005   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8814   -4.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4549   -3.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4549   -6.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7417   -7.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5960   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533   -4.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   -5.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1609   -5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476   -5.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5903   -8.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1609   -9.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0609   -9.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7726   -7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -7.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182  -11.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -8.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6050   -6.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8888   -7.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8888   -7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7417   -2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7417   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0255   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006691

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43?,44+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1

> <INCHI_KEY>
JUJZVMYPNJNART-ZPNUIHFXSA-N

> <FORMULA>
C54H91N3O41

> <MOLECULAR_WEIGHT>
1438.2958

> <EXACT_MASS>
1437.512799429

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
139.8560207221406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-16.82831566366666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.604197075014543

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.232407415529273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947662560608472

> <JCHEM_POLAR_SURFACE_AREA>
698.8800000000003

> <JCHEM_REFRACTIVITY>
297.54260000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006691 (p-Lacto-N-octaose)

HMDB0006691
     RDKit          3D
p-Lacto-N-octaose
189195  0  0  0  0  0  0  0  0999 V2000
   -0.2258   -4.7280   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -3.9085   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -4.6243    0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -2.5115   -0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.5959    0.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759   -0.7944    1.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1210   -0.2042    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.6654    1.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6312    0.4211    2.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5371    0.7339    3.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    1.6374    1.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8976    2.5500    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    3.7518    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    1.3963    0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.1440    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    0.0018    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0563    0.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5566    1.2258    1.1486 C   0  0  1  0  0  0  0  0  0  0  0  0
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 95 96  1  0
 59 97  1  0
 97 98  1  0
 97  5  1  0
 53  8  1  0
 95 61  1  0
 51 17  1  0
 90 70  1  0
 44 24  1  0
 88 79  1  0
  1 99  1  0
  1100  1  0
  1101  1  0
  4102  1  0
  5103  1  6
  6104  1  1
  8105  1  1
  9106  1  1
 10107  1  0
 11108  1  1
 12109  1  0
 12110  1  0
 13111  1  0
 15112  1  0
 17113  1  6
 18114  1  1
 19115  1  0
 19116  1  0
 20117  1  0
 22118  1  1
 24119  1  1
 25120  1  1
 26121  1  0
 27122  1  6
 28123  1  0
 28124  1  0
 29125  1  0
 31126  1  1
 33127  1  1
 34128  1  1
 35129  1  0
 36130  1  0
 36131  1  0
 37132  1  0
 38133  1  6
 39134  1  0
 40135  1  1
 41136  1  0
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 51145  1  1
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 61154  1  1
 63155  1  1
 64156  1  0
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 90181  1  1
 91182  1  0
 93183  1  0
 93184  1  0
 93185  1  0
 95186  1  6
 96187  1  0
 97188  1  1
 98189  1  0
M  END
Download

PDB for HMDB0006691 (p-Lacto-N-octaose)

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  O   UNK     0      39.794  -8.558   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      39.794 -10.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.125 -10.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.457 -10.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.457  -8.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.125  -7.788   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      38.463 -10.868   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      37.126 -10.098   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.126  -8.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.794  -7.788   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.457  -8.558   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      34.457 -10.098   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.794 -10.868   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.121 -10.868   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.789 -10.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.789  -8.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.452  -7.788   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.121  -8.558   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.121 -10.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.452 -10.868   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.784 -10.868   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.447 -10.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.447  -8.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.116  -7.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.779  -8.558   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.779 -10.098   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.116 -10.868   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.448  -7.788   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.111  -8.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.779  -7.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.448  -8.558   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.448 -10.092   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.774 -10.862   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.105 -10.092   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.774 -12.402   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.437 -13.178   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.100 -12.408   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.769 -13.178   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.769 -14.712   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.100 -15.482   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.437 -14.712   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.432 -15.488   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.716 -16.199   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.716 -17.739   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.379 -18.509   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.047 -17.744   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.042 -16.194   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.379 -15.429   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.710 -15.424   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.374 -16.194   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.374 -17.734   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.042 -15.424   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.705 -16.194   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.374 -15.424   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.042 -18.504   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.705 -18.504   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.042 -20.044   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      41.125  -6.248   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      43.788  -7.788   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      43.788 -10.868   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      41.125 -12.408   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      38.457  -7.788   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      35.794 -12.408   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      39.794  -5.478   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      35.794  -6.248   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      34.463  -5.478   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      30.452  -6.248   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      33.121  -7.788   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      30.452 -12.408   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      29.121  -5.478   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.779  -7.788   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      25.116  -6.248   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      25.116 -12.408   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      23.785 -13.178   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      19.779  -6.248   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      17.116  -7.788   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      15.779  -8.558   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      22.437 -10.862   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      17.100 -10.868   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      15.769 -10.098   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.769 -15.482   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      17.100 -17.022   0.000  0.00  0.00           N+0
HETATM   83  O   UNK     0      15.047 -18.509   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      12.379 -20.049   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       7.042 -13.884   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       5.705 -17.734   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      12.379 -13.889   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      11.047 -20.819   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       3.042 -16.194   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      38.463 -12.408   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      37.126 -13.178   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      37.126 -14.718   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      23.785  -3.938   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      23.785  -5.478   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      22.448  -6.248   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      19.769 -17.022   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      18.432 -17.792   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      18.432 -19.332   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    1   58                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   62                                                  
CONECT   10    9   11   65                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8   63                                                  
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   68                                                  
CONECT   17   16   18   67                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15   69                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   71                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   73                                                  
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   29   78                                                  
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   79                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   82                                                  
CONECT   41   40   36   81                                                  
CONECT   42   39   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   83                                                  
CONECT   45   44   46   84                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   43   87                                                  
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   55   56                                                  
CONECT   52   50   53   85                                                  
CONECT   53   52   54   86                                                  
CONECT   54   53   89                                                       
CONECT   55   51   57                                                       
CONECT   56   51                                                            
CONECT   57   55                                                            
CONECT   58    6   64                                                       
CONECT   59    5                                                            
CONECT   60    4                                                            
CONECT   61    3                                                            
CONECT   62    9                                                            
CONECT   63   13   91                                                       
CONECT   64   58                                                            
CONECT   65   10   66                                                       
CONECT   66   65                                                            
CONECT   67   17   70                                                       
CONECT   68   16                                                            
CONECT   69   20                                                            
CONECT   70   67                                                            
CONECT   71   23                                                            
CONECT   72   24   94                                                       
CONECT   73   27   74                                                       
CONECT   74   73                                                            
CONECT   75   30                                                            
CONECT   76   31   77                                                       
CONECT   77   76                                                            
CONECT   78   34                                                            
CONECT   79   37   80                                                       
CONECT   80   79                                                            
CONECT   81   41                                                            
CONECT   82   40   97                                                       
CONECT   83   44                                                            
CONECT   84   45   88                                                       
CONECT   85   52                                                            
CONECT   86   53                                                            
CONECT   87   48                                                            
CONECT   88   84                                                            
CONECT   89   54                                                            
CONECT   90   91                                                            
CONECT   91   63   90   92                                                  
CONECT   92   91                                                            
CONECT   93   94                                                            
CONECT   94   72   93   95                                                  
CONECT   95   94                                                            
CONECT   96   97                                                            
CONECT   97   82   96   98                                                  
CONECT   98   97                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END
Download

3D PDB for HMDB0006691 (p-Lacto-N-octaose)

COMPND    HMDB0006691
HETATM    1  C1  UNL     1      -0.226  -4.728  -1.188  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.825  -3.909  -0.460  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.692  -4.624   0.091  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.759  -2.512  -0.457  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.648  -1.596   0.148  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.076  -0.794   1.264  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.121  -0.204   0.886  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.247  -0.665   1.498  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.631   0.421   2.546  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.537   0.734   3.350  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.067   1.637   1.825  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.898   2.550   1.464  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.466   3.752   1.028  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.894   1.396   0.800  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.441   0.144   0.612  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.553   0.002   1.418  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.702   0.056   0.677  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.557   1.226   1.149  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.758   2.483   1.159  1.00  0.00           C  
HETATM   20  O7  UNL     1      -6.605   3.529   1.612  1.00  0.00           O  
HETATM   21  O8  UNL     1      -7.656   1.372   0.310  1.00  0.00           O  
HETATM   22  C13 UNL     1      -8.576   0.273   0.583  1.00  0.00           C  
HETATM   23  O9  UNL     1      -9.630   0.552  -0.202  1.00  0.00           O  
HETATM   24  C14 UNL     1     -10.776   1.074   0.240  1.00  0.00           C  
HETATM   25  C15 UNL     1     -11.062   2.401  -0.464  1.00  0.00           C  
HETATM   26  O10 UNL     1      -9.794   2.846  -0.935  1.00  0.00           O  
HETATM   27  C16 UNL     1     -11.902   2.218  -1.688  1.00  0.00           C  
HETATM   28  C17 UNL     1     -11.042   1.721  -2.860  1.00  0.00           C  
HETATM   29  O11 UNL     1     -10.604   0.422  -2.608  1.00  0.00           O  
HETATM   30  O12 UNL     1     -12.988   1.381  -1.538  1.00  0.00           O  
HETATM   31  C18 UNL     1     -13.142   1.114  -0.172  1.00  0.00           C  
HETATM   32  O13 UNL     1     -14.415   0.661   0.030  1.00  0.00           O  
HETATM   33  C19 UNL     1     -15.099   1.650   0.796  1.00  0.00           C  
HETATM   34  C20 UNL     1     -15.628   1.070   2.054  1.00  0.00           C  
HETATM   35  O14 UNL     1     -16.517   0.012   1.886  1.00  0.00           O  
HETATM   36  C21 UNL     1     -16.191   1.990   3.075  1.00  0.00           C  
HETATM   37  O15 UNL     1     -17.454   2.479   2.824  1.00  0.00           O  
HETATM   38  C22 UNL     1     -16.079   2.397  -0.060  1.00  0.00           C  
HETATM   39  O16 UNL     1     -16.612   3.458   0.732  1.00  0.00           O  
HETATM   40  C23 UNL     1     -17.244   1.550  -0.530  1.00  0.00           C  
HETATM   41  O17 UNL     1     -18.063   2.467  -1.237  1.00  0.00           O  
HETATM   42  C24 UNL     1     -16.833   0.510  -1.477  1.00  0.00           C  
HETATM   43  O18 UNL     1     -16.274  -0.500  -1.136  1.00  0.00           O  
HETATM   44  C25 UNL     1     -12.016   0.189   0.213  1.00  0.00           C  
HETATM   45  O19 UNL     1     -12.336  -0.285   1.514  1.00  0.00           O  
HETATM   46  C26 UNL     1      -7.856  -0.968   0.164  1.00  0.00           C  
HETATM   47  N2  UNL     1      -8.729  -2.116   0.207  1.00  0.00           N  
HETATM   48  C27 UNL     1      -8.931  -2.873  -0.996  1.00  0.00           C  
HETATM   49  C28 UNL     1      -9.792  -4.053  -1.093  1.00  0.00           C  
HETATM   50  O20 UNL     1      -8.322  -2.501  -2.061  1.00  0.00           O  
HETATM   51  C29 UNL     1      -6.555  -1.178   0.921  1.00  0.00           C  
HETATM   52  O21 UNL     1      -5.972  -2.310   0.292  1.00  0.00           O  
HETATM   53  C30 UNL     1      -2.433  -0.966   0.649  1.00  0.00           C  
HETATM   54  O22 UNL     1      -3.065  -2.106   1.132  1.00  0.00           O  
HETATM   55  O23 UNL     1       1.949   0.054   1.865  1.00  0.00           O  
HETATM   56  C31 UNL     1       3.272  -0.055   1.648  1.00  0.00           C  
HETATM   57  C32 UNL     1       3.812   1.025   0.701  1.00  0.00           C  
HETATM   58  O24 UNL     1       3.585   2.310   1.221  1.00  0.00           O  
HETATM   59  C33 UNL     1       3.852  -1.405   1.372  1.00  0.00           C  
HETATM   60  O25 UNL     1       5.010  -1.179   0.608  1.00  0.00           O  
HETATM   61  C34 UNL     1       6.158  -1.613   1.211  1.00  0.00           C  
HETATM   62  O26 UNL     1       6.903  -0.551   1.820  1.00  0.00           O  
HETATM   63  C35 UNL     1       7.457  -1.195   2.955  1.00  0.00           C  
HETATM   64  C36 UNL     1       8.235  -0.225   3.783  1.00  0.00           C  
HETATM   65  O27 UNL     1       9.266   0.397   3.113  1.00  0.00           O  
HETATM   66  C37 UNL     1       8.120  -2.495   2.654  1.00  0.00           C  
HETATM   67  O28 UNL     1       9.300  -2.687   3.370  1.00  0.00           O  
HETATM   68  C38 UNL     1       8.439  -2.496   1.135  1.00  0.00           C  
HETATM   69  O29 UNL     1       9.092  -1.322   0.948  1.00  0.00           O  
HETATM   70  C39 UNL     1      10.357  -1.340   0.422  1.00  0.00           C  
HETATM   71  O30 UNL     1      11.298  -1.084   1.482  1.00  0.00           O  
HETATM   72  C40 UNL     1      12.514  -1.521   1.052  1.00  0.00           C  
HETATM   73  C41 UNL     1      13.556  -0.713   1.848  1.00  0.00           C  
HETATM   74  O31 UNL     1      13.361  -0.942   3.221  1.00  0.00           O  
HETATM   75  C42 UNL     1      12.841  -1.418  -0.376  1.00  0.00           C  
HETATM   76  O32 UNL     1      12.667  -2.682  -0.950  1.00  0.00           O  
HETATM   77  C43 UNL     1      11.939  -0.448  -1.197  1.00  0.00           C  
HETATM   78  O33 UNL     1      12.733   0.711  -1.336  1.00  0.00           O  
HETATM   79  C44 UNL     1      13.607   0.621  -2.446  1.00  0.00           C  
HETATM   80  O34 UNL     1      14.888   0.905  -2.046  1.00  0.00           O  
HETATM   81  C45 UNL     1      15.835   0.873  -2.993  1.00  0.00           C  
HETATM   82  C46 UNL     1      16.690   2.147  -2.941  1.00  0.00           C  
HETATM   83  O35 UNL     1      17.248   2.205  -1.656  1.00  0.00           O  
HETATM   84  C47 UNL     1      15.302   0.669  -4.402  1.00  0.00           C  
HETATM   85  O36 UNL     1      16.317   0.979  -5.301  1.00  0.00           O  
HETATM   86  C48 UNL     1      14.134   1.578  -4.663  1.00  0.00           C  
HETATM   87  O37 UNL     1      14.508   2.873  -5.020  1.00  0.00           O  
HETATM   88  C49 UNL     1      13.154   1.598  -3.499  1.00  0.00           C  
HETATM   89  O38 UNL     1      11.870   1.243  -3.970  1.00  0.00           O  
HETATM   90  C50 UNL     1      10.667  -0.216  -0.548  1.00  0.00           C  
HETATM   91  N3  UNL     1       9.550   0.103  -1.389  1.00  0.00           N  
HETATM   92  C51 UNL     1       8.614   1.123  -0.951  1.00  0.00           C  
HETATM   93  C52 UNL     1       7.438   1.516  -1.724  1.00  0.00           C  
HETATM   94  O39 UNL     1       8.833   1.695   0.156  1.00  0.00           O  
HETATM   95  C53 UNL     1       7.076  -2.492   0.466  1.00  0.00           C  
HETATM   96  O40 UNL     1       6.656  -3.851   0.530  1.00  0.00           O  
HETATM   97  C54 UNL     1       2.862  -2.333   0.726  1.00  0.00           C  
HETATM   98  O41 UNL     1       3.515  -3.093  -0.263  1.00  0.00           O  
HETATM   99  H1  UNL     1      -0.437  -5.651  -0.637  1.00  0.00           H  
HETATM  100  H2  UNL     1       0.213  -4.973  -2.175  1.00  0.00           H  
HETATM  101  H3  UNL     1      -1.154  -4.148  -1.270  1.00  0.00           H  
HETATM  102  H4  UNL     1      -0.085  -2.119  -1.024  1.00  0.00           H  
HETATM  103  H5  UNL     1       2.090  -0.992  -0.709  1.00  0.00           H  
HETATM  104  H6  UNL     1       0.805  -1.559   2.067  1.00  0.00           H  
HETATM  105  H7  UNL     1      -1.031  -1.550   2.165  1.00  0.00           H  
HETATM  106  H8  UNL     1      -2.451   0.052   3.194  1.00  0.00           H  
HETATM  107  H9  UNL     1      -0.148  -0.011   3.828  1.00  0.00           H  
HETATM  108  H10 UNL     1      -2.647   2.259   2.582  1.00  0.00           H  
HETATM  109  H11 UNL     1      -0.218   2.110   0.739  1.00  0.00           H  
HETATM  110  H12 UNL     1      -0.298   2.808   2.376  1.00  0.00           H  
HETATM  111  H13 UNL     1      -2.295   3.986   1.481  1.00  0.00           H  
HETATM  112  H14 UNL     1      -3.828   0.187  -0.455  1.00  0.00           H  
HETATM  113  H15 UNL     1      -5.454   0.175  -0.379  1.00  0.00           H  
HETATM  114  H16 UNL     1      -6.869   1.008   2.204  1.00  0.00           H  
HETATM  115  H17 UNL     1      -5.014   2.394   2.008  1.00  0.00           H  
HETATM  116  H18 UNL     1      -5.247   2.723   0.222  1.00  0.00           H  
HETATM  117  H19 UNL     1      -7.137   3.109   2.357  1.00  0.00           H  
HETATM  118  H20 UNL     1      -8.705   0.296   1.675  1.00  0.00           H  
HETATM  119  H21 UNL     1     -10.654   1.317   1.312  1.00  0.00           H  
HETATM  120  H22 UNL     1     -11.382   3.203   0.210  1.00  0.00           H  
HETATM  121  H23 UNL     1      -9.953   3.647  -1.525  1.00  0.00           H  
HETATM  122  H24 UNL     1     -12.279   3.209  -2.007  1.00  0.00           H  
HETATM  123  H25 UNL     1     -10.155   2.354  -3.020  1.00  0.00           H  
HETATM  124  H26 UNL     1     -11.597   1.681  -3.803  1.00  0.00           H  
HETATM  125  H27 UNL     1     -10.500  -0.097  -3.441  1.00  0.00           H  
HETATM  126  H28 UNL     1     -12.982   2.095   0.334  1.00  0.00           H  
HETATM  127  H29 UNL     1     -14.350   2.462   1.090  1.00  0.00           H  
HETATM  128  H30 UNL     1     -14.686   0.627   2.587  1.00  0.00           H  
HETATM  129  H31 UNL     1     -17.319   0.127   2.444  1.00  0.00           H  
HETATM  130  H32 UNL     1     -15.530   2.884   3.259  1.00  0.00           H  
HETATM  131  H33 UNL     1     -16.183   1.467   4.070  1.00  0.00           H  
HETATM  132  H34 UNL     1     -17.856   2.942   3.578  1.00  0.00           H  
HETATM  133  H35 UNL     1     -15.597   2.887  -0.919  1.00  0.00           H  
HETATM  134  H36 UNL     1     -16.140   4.307   0.477  1.00  0.00           H  
HETATM  135  H37 UNL     1     -17.827   1.181   0.326  1.00  0.00           H  
HETATM  136  H38 UNL     1     -18.687   1.891  -1.745  1.00  0.00           H  
HETATM  137  H39 UNL     1     -17.022   0.625  -2.534  1.00  0.00           H  
HETATM  138  H40 UNL     1     -11.905  -0.694  -0.404  1.00  0.00           H  
HETATM  139  H41 UNL     1     -11.591  -0.109   2.117  1.00  0.00           H  
HETATM  140  H42 UNL     1      -7.513  -0.867  -0.917  1.00  0.00           H  
HETATM  141  H43 UNL     1      -9.187  -2.368   1.085  1.00  0.00           H  
HETATM  142  H44 UNL     1     -10.842  -3.775  -1.408  1.00  0.00           H  
HETATM  143  H45 UNL     1      -9.428  -4.747  -1.883  1.00  0.00           H  
HETATM  144  H46 UNL     1      -9.866  -4.646  -0.162  1.00  0.00           H  
HETATM  145  H47 UNL     1      -6.800  -1.359   1.972  1.00  0.00           H  
HETATM  146  H48 UNL     1      -6.105  -3.121   0.836  1.00  0.00           H  
HETATM  147  H49 UNL     1      -2.082  -1.214  -0.388  1.00  0.00           H  
HETATM  148  H50 UNL     1      -3.292  -2.775   0.428  1.00  0.00           H  
HETATM  149  H51 UNL     1       3.758   0.255   2.653  1.00  0.00           H  
HETATM  150  H52 UNL     1       4.902   0.931   0.554  1.00  0.00           H  
HETATM  151  H53 UNL     1       3.338   0.991  -0.276  1.00  0.00           H  
HETATM  152  H54 UNL     1       4.330   2.939   0.974  1.00  0.00           H  
HETATM  153  H55 UNL     1       4.148  -1.920   2.338  1.00  0.00           H  
HETATM  154  H56 UNL     1       5.799  -2.168   2.141  1.00  0.00           H  
HETATM  155  H57 UNL     1       6.532  -1.478   3.570  1.00  0.00           H  
HETATM  156  H58 UNL     1       7.539   0.570   4.151  1.00  0.00           H  
HETATM  157  H59 UNL     1       8.648  -0.734   4.690  1.00  0.00           H  
HETATM  158  H60 UNL     1       9.007   1.317   2.861  1.00  0.00           H  
HETATM  159  H61 UNL     1       7.479  -3.384   2.804  1.00  0.00           H  
HETATM  160  H62 UNL     1       9.009  -3.062   4.263  1.00  0.00           H  
HETATM  161  H63 UNL     1       9.014  -3.403   0.852  1.00  0.00           H  
HETATM  162  H64 UNL     1      10.636  -2.301   0.042  1.00  0.00           H  
HETATM  163  H65 UNL     1      12.650  -2.574   1.430  1.00  0.00           H  
HETATM  164  H66 UNL     1      13.402   0.384   1.699  1.00  0.00           H  
HETATM  165  H67 UNL     1      14.582  -1.019   1.608  1.00  0.00           H  
HETATM  166  H68 UNL     1      13.609  -1.855   3.510  1.00  0.00           H  
HETATM  167  H69 UNL     1      13.919  -1.183  -0.550  1.00  0.00           H  
HETATM  168  H70 UNL     1      12.392  -2.578  -1.892  1.00  0.00           H  
HETATM  169  H71 UNL     1      11.934  -0.940  -2.168  1.00  0.00           H  
HETATM  170  H72 UNL     1      13.568  -0.410  -2.874  1.00  0.00           H  
HETATM  171  H73 UNL     1      16.557   0.045  -2.830  1.00  0.00           H  
HETATM  172  H74 UNL     1      17.500   2.034  -3.703  1.00  0.00           H  
HETATM  173  H75 UNL     1      16.043   3.016  -3.175  1.00  0.00           H  
HETATM  174  H76 UNL     1      16.581   2.069  -0.963  1.00  0.00           H  
HETATM  175  H77 UNL     1      15.035  -0.398  -4.585  1.00  0.00           H  
HETATM  176  H78 UNL     1      16.998   0.244  -5.347  1.00  0.00           H  
HETATM  177  H79 UNL     1      13.579   1.173  -5.544  1.00  0.00           H  
HETATM  178  H80 UNL     1      13.711   3.460  -4.786  1.00  0.00           H  
HETATM  179  H81 UNL     1      13.145   2.611  -3.083  1.00  0.00           H  
HETATM  180  H82 UNL     1      12.058   0.476  -4.589  1.00  0.00           H  
HETATM  181  H83 UNL     1      10.760   0.722   0.164  1.00  0.00           H  
HETATM  182  H84 UNL     1       9.396  -0.369  -2.293  1.00  0.00           H  
HETATM  183  H85 UNL     1       6.753   0.668  -1.985  1.00  0.00           H  
HETATM  184  H86 UNL     1       7.649   2.069  -2.663  1.00  0.00           H  
HETATM  185  H87 UNL     1       6.817   2.214  -1.083  1.00  0.00           H  
HETATM  186  H88 UNL     1       7.166  -2.298  -0.628  1.00  0.00           H  
HETATM  187  H89 UNL     1       5.929  -3.896   1.223  1.00  0.00           H  
HETATM  188  H90 UNL     1       2.487  -3.018   1.490  1.00  0.00           H  
HETATM  189  H91 UNL     1       3.676  -2.562  -1.078  1.00  0.00           H  
CONECT    1    2   99  100  101
CONECT    2    3    3    4
CONECT    4    5  102
CONECT    5    6   97  103
CONECT    6    7   55  104
CONECT    7    8
CONECT    8    9   53  105
CONECT    9   10   11  106
CONECT   10  107
CONECT   11   12   14  108
CONECT   12   13  109  110
CONECT   13  111
CONECT   14   15
CONECT   15   16   53  112
CONECT   16   17
CONECT   17   18   51  113
CONECT   18   19   21  114
CONECT   19   20  115  116
CONECT   20  117
CONECT   21   22
CONECT   22   23   46  118
CONECT   23   24
CONECT   24   25   44  119
CONECT   25   26   27  120
CONECT   26  121
CONECT   27   28   30  122
CONECT   28   29  123  124
CONECT   29  125
CONECT   30   31
CONECT   31   32   44  126
CONECT   32   33
CONECT   33   34   38  127
CONECT   34   35   36  128
CONECT   35  129
CONECT   36   37  130  131
CONECT   37  132
CONECT   38   39   40  133
CONECT   39  134
CONECT   40   41   42  135
CONECT   41  136
CONECT   42   43   43  137
CONECT   44   45  138
CONECT   45  139
CONECT   46   47   51  140
CONECT   47   48  141
CONECT   48   49   50   50
CONECT   49  142  143  144
CONECT   51   52  145
CONECT   52  146
CONECT   53   54  147
CONECT   54  148
CONECT   55   56
CONECT   56   57   59  149
CONECT   57   58  150  151
CONECT   58  152
CONECT   59   60   97  153
CONECT   60   61
CONECT   61   62   95  154
CONECT   62   63
CONECT   63   64   66  155
CONECT   64   65  156  157
CONECT   65  158
CONECT   66   67   68  159
CONECT   67  160
CONECT   68   69   95  161
CONECT   69   70
CONECT   70   71   90  162
CONECT   71   72
CONECT   72   73   75  163
CONECT   73   74  164  165
CONECT   74  166
CONECT   75   76   77  167
CONECT   76  168
CONECT   77   78   90  169
CONECT   78   79
CONECT   79   80   88  170
CONECT   80   81
CONECT   81   82   84  171
CONECT   82   83  172  173
CONECT   83  174
CONECT   84   85   86  175
CONECT   85  176
CONECT   86   87   88  177
CONECT   87  178
CONECT   88   89  179
CONECT   89  180
CONECT   90   91  181
CONECT   91   92  182
CONECT   92   93   94   94
CONECT   93  183  184  185
CONECT   95   96  186
CONECT   96  187
CONECT   97   98  188
CONECT   98  189
END
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SMILES for HMDB0006691 (p-Lacto-N-octaose)

CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O
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INCHI for HMDB0006691 (p-Lacto-N-octaose)

InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43?,44+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-beta-D-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-beta-delta-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,4R,5R,6S)-6-{[(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidateHMDB
Chemical FormulaC54H91N3O41
Average Molecular Weight1438.2958
Monoisotopic Molecular Weight1437.512799429
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional NameN-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CAS Registry Number150517-85-4
SMILES
CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O
InChI Identifier
InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43?,44+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1
InChI KeyJUJZVMYPNJNART-ZPNUIHFXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Aldehyde
  • Primary alcohol
  • Organic nitrogen compound
  • 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 Solubility103 g/LALOGPS
logP-2.1ALOGPS
logP-17ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)11.23ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count41ChemAxon
Hydrogen Donor Count26ChemAxon
Polar Surface Area698.88 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity297.54 m³·mol⁻¹ChemAxon
Polarizability139.86 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

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.-0.56 minutes32390414
Predicted by Siyang on May 30, 202218.5201 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.36 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid882.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1390.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid324.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid48.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid302.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid149.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid629.4 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 Acid516.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1582.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1153.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid197.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1753.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid475.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid780.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate860.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA984.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1064.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 10V, Positive-QTOFsplash10-0230-0752960031-d45a7ddf644ae75a3f772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 20V, Positive-QTOFsplash10-01x4-4944451021-471d587974e6871c88162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 40V, Positive-QTOFsplash10-01x1-3926440011-eddcfae059c44f7694ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 10V, Negative-QTOFsplash10-014l-6129825404-9c6149243ecabd3d9cde2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 20V, Negative-QTOFsplash10-066v-1416920011-37337e1039810eebc3a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 40V, Negative-QTOFsplash10-00b9-2830921302-4b043a64b87fcc5eba662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 10V, Negative-QTOFsplash10-000i-1004900010-91954bb4d920137b36c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 20V, Negative-QTOFsplash10-0cdr-4349500000-e959c4f6ce9e541c76882021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 40V, Negative-QTOFsplash10-0a6r-9402100010-0f9623799d34795707102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 10V, Positive-QTOFsplash10-0nvl-2384960110-3d8a704e726603ac00242021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 20V, Positive-QTOFsplash10-03kj-6635940420-12dbe2aa4505de0aee872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Lacto-N-octaose 40V, Positive-QTOFsplash10-000b-6913461010-fe8b49bb9800dc5de48d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB024026
KNApSAcK IDNot Available
Chemspider ID17216404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833680
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. Haeuw-Fievre S, Wieruszeski JM, Plancke Y, Michalski JC, Montreuil J, Strecker G: Primary structure of human milk octa-, dodeca- and tridecasaccharides determined by a combination of 1H-NMR spectroscopy and fast-atom-bombardment mass spectrometry. Evidence for a new core structure, the para-lacto-N-octaose. Eur J Biochem. 1993 Jul 15;215(2):361-71. [PubMed:8344303 ]
  2. Tachibana Y, Yamashita K, Kobata A: Oligosaccharides of human milk: structural studies of di-and trifucosyl derivatives of lacto-N-octaose and lacto-N-neoctaose. Arch Biochem Biophys. 1978 May;188(1):83-9. [PubMed:677898 ]