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Showing metabocard for Lacto-N-neohexaose (HMDB0006610)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 09:59:32 UTC
Update Date2021-09-14 15:46:03 UTC
HMDB IDHMDB0006610
Secondary Accession Numbers
  • HMDB0006613
  • HMDB06610
  • HMDB06613
Metabolite Identification
Common NameLacto-N-neohexaose
DescriptionLacto-N-neohexaose 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. Lacto-N-neohexaose 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 lacto-N-neohexaose a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Lacto-N-neohexaose.
Structure
Data?1582752396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006610 (Lacto-N-neohexaose)


  Mrv0541 02231220452D          

 73 77  0  0  1  0            999 V2000
   17.4256   -5.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8545   -7.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7111   -6.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2834   -9.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5677   -5.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5689   -6.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7124   -9.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670   -6.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2834   -7.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4256   -7.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5677   -7.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1413  -10.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 71 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006610 (Lacto-N-neohexaose)

HMDB0006610
     RDKit          3D
Lacto-N-neohexaose
141145  0  0  0  0  0  0  0  0999 V2000
   -6.4012    1.7780    2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    0.6701    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5221   -0.2114    2.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.7321    0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759   -0.0820   -0.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7098   -0.4847   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    0.0093   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3853    0.9957   -0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1733    2.1521    0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681    2.9327    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2883    4.2046    0.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3690    3.9888    2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4332    5.0681    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3331    5.2513   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4214    1.9968    0.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.8205    0.6548   -0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5486    0.1535   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -1.9669   -1.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3327   -2.5257    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -2.7979   -1.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0549   -3.2771   -3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2141   -4.0069   -3.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -2.1296   -1.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -1.2890   -0.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0195   -1.0584   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9314   -0.5676   -1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1302   -0.2650   -0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1137    0.5281   -0.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2029    1.6412   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4737    1.3797    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9832    2.8280    2.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022    0.9959    2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6394    1.7794    2.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914    2.0351   -0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    1.8030    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4465    3.5194   -0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1995    3.7556   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    4.3682    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948    4.9914    1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    0.5494   -1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.5557   -2.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4374   -0.9209   -3.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186   -1.1957   -3.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460   -0.2104   -2.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.1710   -2.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.1577    0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2827   -2.4938    0.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -3.9276    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -4.5532    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -4.6205    0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.5619    1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1223    0.6708    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.5001    1.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3315   -0.4226    2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    2.3050    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    2.5085    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    1.3630    3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037    1.6036    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0485    0.0560   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006610 (Lacto-N-neohexaose)


  Mrv0541 02231220452D          

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M  END
> <DATABASE_ID>
HMDB0006610

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68N2O31/c1-10(50)41-19-25(59)32(18(9-49)67-36(19)72-34-23(57)16(7-47)65-39(28(34)62)68-30(13(53)4-44)21(55)12(52)3-43)70-40-29(63)35(24(58)17(8-48)66-40)73-37-20(42-11(2)51)33(22(56)15(6-46)64-37)71-38-27(61)26(60)31(69-38)14(54)5-45/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29+,30+,31?,32?,33?,34-,35?,36-,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
CECUNSINFZGPFB-GYSAPJFVSA-N

> <FORMULA>
C40H68N2O31

> <MOLECULAR_WEIGHT>
1072.9627

> <EXACT_MASS>
1072.380603468

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
100.87652148187328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-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>
-2.28

> <JCHEM_LOGP>
-12.998609178666666

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.651162508684308

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.313928221987439

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
531.71

> <JCHEM_REFRACTIVITY>
221.61469999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-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 HMDB0006610 (Lacto-N-neohexaose)

HMDB0006610
     RDKit          3D
Lacto-N-neohexaose
141145  0  0  0  0  0  0  0  0999 V2000
   -6.4012    1.7780    2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    0.6701    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5221   -0.2114    2.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.7321    0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759   -0.0820   -0.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7098   -0.4847   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    0.0093   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3853    0.9957   -0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1733    2.1521    0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2681    2.9327    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2883    4.2046    0.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3690    3.9888    2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4332    5.0681    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3331    5.2513   -1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4214    1.9968    0.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7392    1.9662    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205    0.6548   -0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5486    0.1535   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -1.9669   -1.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3327   -2.5257    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -2.7979   -1.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0549   -3.2771   -3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2141   -4.0069   -3.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6269   -2.1296   -1.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -1.2890   -0.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0195   -1.0584   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -1.3824    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.8024    0.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8775   -3.7885    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -2.8805   -0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1372   -3.7854   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -5.0505   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -1.5621   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.9180    0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2032   -0.0123    0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.5322   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.0149   -1.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7657    1.5342   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.9950   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -0.5676   -1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -0.7085   -0.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8352    0.2290   -0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302   -0.2650   -0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1137    0.5281   -0.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7049    1.8815   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    0.4852   -0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2029    1.6412   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4737    1.3797    0.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3783    1.5742    1.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9832    2.8280    2.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022    0.9959    2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6394    1.7794    2.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914    2.0351   -0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    1.8030    0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4465    3.5194   -0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1995    3.7556   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    4.3682    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948    4.9914    1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    0.5494   -1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -0.5557   -2.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4374   -0.9209   -3.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186   -1.1957   -3.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460   -0.2104   -2.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.1710   -2.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.1577    0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2827   -2.4938    0.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -3.9276    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -4.5532    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -4.6205    0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.5619    1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1223    0.6708    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.5001    1.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3315   -0.4226    2.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    2.3050    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    2.5085    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    1.3630    3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037    1.6036    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    0.5264   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0485    0.0560   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2464    1.1824   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3148    3.0894   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3281    4.7765    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2870    4.1186    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3809    4.5832    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4154    6.0636    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3767    5.0428   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3365    2.2557   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0516    1.4890    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9010   -0.0303    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7089   -0.8260   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7858   -2.1436   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6271   -2.8561    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -3.7426   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790   -2.3415   -3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -3.8315   -3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1257   -4.7071   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.8070    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -1.5183    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -2.8854    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -3.6484    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -3.2424    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -3.8441   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -3.4339   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -5.2521   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.8063    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.6488   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.2392   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    1.9713   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    1.9439   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    2.1925    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -1.6929   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.3597   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    0.2452    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.0673    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770   -0.4280   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674    0.2485    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582    0.9105    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4899    3.3012    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8109    0.0403    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2187    0.6599    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7231    3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6436    1.5544   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    1.0713   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1654    3.6975   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    4.4062   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1524    5.4786    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -1.4223   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346   -1.9082   -4.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791   -0.1212   -4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897   -1.6636   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916    0.8115   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129   -2.0478   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -0.7470    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.5436   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -5.6289    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -4.2691    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -4.1154    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.2464    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.6038    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.5718    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.2009    2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  6 19  1  0
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 55 56  1  0
 55 57  1  0
 57 58  2  0
 46 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 41 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 65 70  1  0
 70 71  1  0
 34 72  1  0
 72 73  1  0
 25  5  1  0
 72 27  1  0
 17  8  1  0
 70 36  1  0
 63 43  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  4 77  1  0
  5 78  1  6
  6 79  1  0
  8 80  1  6
 10 81  1  0
 11 82  1  1
 12 83  1  0
 13 84  1  0
 13 85  1  0
 14 86  1  0
 15 87  1  6
 16 88  1  0
 17 89  1  1
 18 90  1  0
 19 91  1  6
 20 92  1  0
 21 93  1  1
 22 94  1  0
 22 95  1  0
 23 96  1  0
 25 97  1  1
 27 98  1  0
 28 99  1  1
 29100  1  0
 30101  1  1
 31102  1  0
 31103  1  0
 32104  1  0
 34105  1  1
 36106  1  0
 37107  1  6
 38108  1  0
 38109  1  0
 39110  1  0
 41111  1  6
 43112  1  1
 44113  1  1
 45114  1  0
 46115  1  1
 48116  1  1
 49117  1  1
 50118  1  0
 51119  1  0
 51120  1  0
 52121  1  0
 53122  1  6
 54123  1  0
 55124  1  6
 56125  1  0
 57126  1  0
 60127  1  1
 61128  1  0
 61129  1  0
 62130  1  0
 63131  1  6
 64132  1  0
 65133  1  1
 66134  1  0
 68135  1  0
 68136  1  0
 68137  1  0
 70138  1  1
 71139  1  0
 72140  1  6
 73141  1  0
M  END
Download

PDB for HMDB0006610 (Lacto-N-neohexaose)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.528 -10.267   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.195 -14.887   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.194 -12.577   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      37.862 -17.967   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.193 -10.267   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      36.529 -12.577   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      40.530 -17.967   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.698 -12.568   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.862 -13.347   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      32.528 -13.347   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.193 -13.347   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.195  -8.727   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.530 -22.587   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      37.862 -22.587   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.132  -8.904   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      43.197 -19.507   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      37.862 -19.507   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.890 -11.394   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      35.195 -19.507   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      31.194 -15.657   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.196 -11.037   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.034 -14.456   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.197 -24.127   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.193  -8.727   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      23.844 -16.948   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      41.863 -17.197   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      35.195 -24.127   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.530 -24.127   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      37.862 -27.207   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      40.530 -27.207   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      35.195 -28.747   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      29.860  -8.727   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      40.530 -14.887   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      33.862 -11.037   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.527 -11.037   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.860 -10.267   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.529 -15.657   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.194 -11.037   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.862 -14.887   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.862 -12.577   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.196 -15.657   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.195 -13.347   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.527 -12.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.195 -10.267   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.529 -17.197   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.196 -17.197   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.860 -13.347   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.529 -11.037   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.530 -19.507   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.859 -11.037   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.453 -10.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.863 -20.277   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.196 -20.277   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.422 -11.555   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.192 -12.889   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.195 -17.967   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      41.863 -21.817   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      39.196 -21.817   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.860 -14.887   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.862 -10.267   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.566 -14.295   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      43.197 -22.587   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.527  -7.957   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.863 -15.657   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.862 -24.127   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.471 -15.541   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      36.529 -24.897   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.196 -24.897   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      28.527  -6.417   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      43.197 -14.887   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      36.529 -26.437   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      39.196 -26.437   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      35.195 -27.207   0.000  0.00  0.00           C+0
CONECT    1   34   38                                                       
CONECT    2   37   42                                                       
CONECT    3   38   47                                                       
CONECT    4   45   46                                                       
CONECT    5   35   50                                                       
CONECT    6   42   48                                                       
CONECT    7   46   49                                                       
CONECT    8   50   55                                                       
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   43                                                            
CONECT   12   44                                                            
CONECT   13   57   58                                                       
CONECT   14   58   65                                                       
CONECT   15   51                                                            
CONECT   16   52                                                            
CONECT   17   53                                                            
CONECT   18   54                                                            
CONECT   19   56                                                            
CONECT   20   59                                                            
CONECT   21   60                                                            
CONECT   22   61                                                            
CONECT   23   62                                                            
CONECT   24   63                                                            
CONECT   25   66                                                            
CONECT   26   64                                                            
CONECT   27   67                                                            
CONECT   28   68                                                            
CONECT   29   71                                                            
CONECT   30   72                                                            
CONECT   31   73                                                            
CONECT   32   36   63                                                       
CONECT   33   41   64                                                       
CONECT   34    1   40   44                                                  
CONECT   35    5   36   43                                                  
CONECT   36   32   35   38                                                  
CONECT   37    2   39   45                                                  
CONECT   38    1    3   36                                                  
CONECT   39    9   37   41                                                  
CONECT   40   10   34   42                                                  
CONECT   41   33   39   46                                                  
CONECT   42    2    6   40                                                  
CONECT   43   11   35   47                                                  
CONECT   44   12   34   48                                                  
CONECT   45    4   37   56                                                  
CONECT   46    4    7   41                                                  
CONECT   47    3   43   59                                                  
CONECT   48    6   44   60                                                  
CONECT   49    7   52   53                                                  
CONECT   50    5    8   51                                                  
CONECT   51   15   50   54                                                  
CONECT   52   16   49   57                                                  
CONECT   53   17   49   58                                                  
CONECT   54   18   51   55                                                  
CONECT   55    8   54   61                                                  
CONECT   56   19   45                                                       
CONECT   57   13   52   62                                                  
CONECT   58   13   14   53                                                  
CONECT   59   20   47                                                       
CONECT   60   21   48                                                       
CONECT   61   22   55   66                                                  
CONECT   62   23   57                                                       
CONECT   63   24   32   69                                                  
CONECT   64   26   33   70                                                  
CONECT   65   14   67   68                                                  
CONECT   66   25   61                                                       
CONECT   67   27   65   71                                                  
CONECT   68   28   65   72                                                  
CONECT   69   63                                                            
CONECT   70   64                                                            
CONECT   71   29   67   73                                                  
CONECT   72   30   68                                                       
CONECT   73   31   71                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END
Download

3D PDB for HMDB0006610 (Lacto-N-neohexaose)

COMPND    HMDB0006610
HETATM    1  C1  UNL     1      -6.401   1.778   2.739  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.743   0.670   1.735  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.522  -0.211   2.178  1.00  0.00           O  
HETATM    4  N1  UNL     1      -6.188   0.732   0.483  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.276  -0.082  -0.690  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.710  -0.485  -0.985  1.00  0.00           C  
HETATM    7  O2  UNL     1      -8.539   0.009  -0.008  1.00  0.00           O  
HETATM    8  C5  UNL     1      -9.385   0.996  -0.423  1.00  0.00           C  
HETATM    9  O3  UNL     1      -9.173   2.152   0.356  1.00  0.00           O  
HETATM   10  C6  UNL     1     -10.268   2.933   0.076  1.00  0.00           C  
HETATM   11  C7  UNL     1     -10.288   4.205   0.857  1.00  0.00           C  
HETATM   12  O4  UNL     1     -10.369   3.989   2.223  1.00  0.00           O  
HETATM   13  C8  UNL     1     -11.433   5.068   0.365  1.00  0.00           C  
HETATM   14  O5  UNL     1     -11.333   5.251  -1.017  1.00  0.00           O  
HETATM   15  C9  UNL     1     -11.421   1.997   0.404  1.00  0.00           C  
HETATM   16  O6  UNL     1     -11.739   1.966   1.730  1.00  0.00           O  
HETATM   17  C10 UNL     1     -10.820   0.655  -0.045  1.00  0.00           C  
HETATM   18  O7  UNL     1     -11.549   0.154  -1.125  1.00  0.00           O  
HETATM   19  C11 UNL     1      -7.921  -1.967  -1.097  1.00  0.00           C  
HETATM   20  O8  UNL     1      -8.333  -2.526   0.112  1.00  0.00           O  
HETATM   21  C12 UNL     1      -6.811  -2.798  -1.629  1.00  0.00           C  
HETATM   22  C13 UNL     1      -7.055  -3.277  -3.068  1.00  0.00           C  
HETATM   23  O9  UNL     1      -8.214  -4.007  -3.157  1.00  0.00           O  
HETATM   24  O10 UNL     1      -5.627  -2.130  -1.654  1.00  0.00           O  
HETATM   25  C14 UNL     1      -5.389  -1.289  -0.610  1.00  0.00           C  
HETATM   26  O11 UNL     1      -4.019  -1.058  -0.530  1.00  0.00           O  
HETATM   27  C15 UNL     1      -3.548  -1.382   0.743  1.00  0.00           C  
HETATM   28  C16 UNL     1      -2.896  -2.802   0.699  1.00  0.00           C  
HETATM   29  O12 UNL     1      -3.877  -3.789   0.673  1.00  0.00           O  
HETATM   30  C17 UNL     1      -1.868  -2.881  -0.362  1.00  0.00           C  
HETATM   31  C18 UNL     1      -2.137  -3.785  -1.507  1.00  0.00           C  
HETATM   32  O13 UNL     1      -2.440  -5.051  -0.999  1.00  0.00           O  
HETATM   33  O14 UNL     1      -1.556  -1.562  -0.787  1.00  0.00           O  
HETATM   34  C19 UNL     1      -1.141  -0.918   0.494  1.00  0.00           C  
HETATM   35  O15 UNL     1      -0.203  -0.012   0.167  1.00  0.00           O  
HETATM   36  C20 UNL     1       1.074  -0.532  -0.006  1.00  0.00           C  
HETATM   37  C21 UNL     1       1.749   0.015  -1.200  1.00  0.00           C  
HETATM   38  C22 UNL     1       1.766   1.534  -1.195  1.00  0.00           C  
HETATM   39  O16 UNL     1       0.480   1.995  -0.872  1.00  0.00           O  
HETATM   40  O17 UNL     1       2.931  -0.568  -1.459  1.00  0.00           O  
HETATM   41  C23 UNL     1       3.867  -0.708  -0.482  1.00  0.00           C  
HETATM   42  O18 UNL     1       4.835   0.229  -0.556  1.00  0.00           O  
HETATM   43  C24 UNL     1       6.130  -0.265  -0.760  1.00  0.00           C  
HETATM   44  C25 UNL     1       7.114   0.528  -0.016  1.00  0.00           C  
HETATM   45  O19 UNL     1       6.705   1.881  -0.034  1.00  0.00           O  
HETATM   46  C26 UNL     1       8.534   0.485  -0.452  1.00  0.00           C  
HETATM   47  O20 UNL     1       9.203   1.641  -0.028  1.00  0.00           O  
HETATM   48  C27 UNL     1      10.474   1.380   0.513  1.00  0.00           C  
HETATM   49  C28 UNL     1      10.378   1.574   1.995  1.00  0.00           C  
HETATM   50  O21 UNL     1       9.983   2.828   2.416  1.00  0.00           O  
HETATM   51  C29 UNL     1      11.502   0.996   2.795  1.00  0.00           C  
HETATM   52  O22 UNL     1      12.639   1.779   2.866  1.00  0.00           O  
HETATM   53  C30 UNL     1      11.591   2.035  -0.206  1.00  0.00           C  
HETATM   54  O23 UNL     1      12.845   1.803   0.347  1.00  0.00           O  
HETATM   55  C31 UNL     1      11.447   3.519  -0.472  1.00  0.00           C  
HETATM   56  O24 UNL     1      10.199   3.756  -1.095  1.00  0.00           O  
HETATM   57  C32 UNL     1      11.815   4.368   0.559  1.00  0.00           C  
HETATM   58  O25 UNL     1      12.195   4.991   1.488  1.00  0.00           O  
HETATM   59  O26 UNL     1       8.595   0.549  -1.870  1.00  0.00           O  
HETATM   60  C33 UNL     1       7.913  -0.556  -2.361  1.00  0.00           C  
HETATM   61  C34 UNL     1       8.437  -0.921  -3.698  1.00  0.00           C  
HETATM   62  O27 UNL     1       9.819  -1.196  -3.508  1.00  0.00           O  
HETATM   63  C35 UNL     1       6.446  -0.210  -2.288  1.00  0.00           C  
HETATM   64  O28 UNL     1       5.661  -1.171  -2.929  1.00  0.00           O  
HETATM   65  C36 UNL     1       3.331  -1.158   0.871  1.00  0.00           C  
HETATM   66  N2  UNL     1       3.283  -2.494   0.966  1.00  0.00           N  
HETATM   67  C37 UNL     1       3.183  -3.928   1.020  1.00  0.00           C  
HETATM   68  C38 UNL     1       4.159  -4.553   1.971  1.00  0.00           C  
HETATM   69  O29 UNL     1       2.402  -4.620   0.385  1.00  0.00           O  
HETATM   70  C39 UNL     1       1.966  -0.562   1.208  1.00  0.00           C  
HETATM   71  O30 UNL     1       2.122   0.671   1.748  1.00  0.00           O  
HETATM   72  C40 UNL     1      -2.408  -0.500   1.144  1.00  0.00           C  
HETATM   73  O31 UNL     1      -2.331  -0.423   2.548  1.00  0.00           O  
HETATM   74  H1  UNL     1      -7.319   2.305   3.059  1.00  0.00           H  
HETATM   75  H2  UNL     1      -5.721   2.509   2.256  1.00  0.00           H  
HETATM   76  H3  UNL     1      -5.828   1.363   3.582  1.00  0.00           H  
HETATM   77  H4  UNL     1      -5.504   1.604   0.353  1.00  0.00           H  
HETATM   78  H5  UNL     1      -5.975   0.526  -1.593  1.00  0.00           H  
HETATM   79  H6  UNL     1      -8.049   0.056  -1.931  1.00  0.00           H  
HETATM   80  H7  UNL     1      -9.246   1.182  -1.495  1.00  0.00           H  
HETATM   81  H8  UNL     1     -10.315   3.089  -1.048  1.00  0.00           H  
HETATM   82  H9  UNL     1      -9.328   4.777   0.713  1.00  0.00           H  
HETATM   83  H10 UNL     1     -11.287   4.119   2.556  1.00  0.00           H  
HETATM   84  H11 UNL     1     -12.381   4.583   0.625  1.00  0.00           H  
HETATM   85  H12 UNL     1     -11.415   6.064   0.880  1.00  0.00           H  
HETATM   86  H13 UNL     1     -10.377   5.043  -1.236  1.00  0.00           H  
HETATM   87  H14 UNL     1     -12.336   2.256  -0.171  1.00  0.00           H  
HETATM   88  H15 UNL     1     -11.052   1.489   2.245  1.00  0.00           H  
HETATM   89  H16 UNL     1     -10.901  -0.030   0.796  1.00  0.00           H  
HETATM   90  H17 UNL     1     -11.709  -0.826  -0.933  1.00  0.00           H  
HETATM   91  H18 UNL     1      -8.786  -2.144  -1.803  1.00  0.00           H  
HETATM   92  H19 UNL     1      -7.627  -2.856   0.681  1.00  0.00           H  
HETATM   93  H20 UNL     1      -6.638  -3.743  -1.045  1.00  0.00           H  
HETATM   94  H21 UNL     1      -7.079  -2.342  -3.696  1.00  0.00           H  
HETATM   95  H22 UNL     1      -6.117  -3.831  -3.351  1.00  0.00           H  
HETATM   96  H23 UNL     1      -8.126  -4.707  -2.429  1.00  0.00           H  
HETATM   97  H24 UNL     1      -5.716  -1.807   0.358  1.00  0.00           H  
HETATM   98  H25 UNL     1      -4.305  -1.518   1.509  1.00  0.00           H  
HETATM   99  H26 UNL     1      -2.405  -2.885   1.697  1.00  0.00           H  
HETATM  100  H27 UNL     1      -4.549  -3.648   1.351  1.00  0.00           H  
HETATM  101  H28 UNL     1      -0.895  -3.242   0.105  1.00  0.00           H  
HETATM  102  H29 UNL     1      -1.302  -3.844  -2.203  1.00  0.00           H  
HETATM  103  H30 UNL     1      -3.080  -3.434  -2.023  1.00  0.00           H  
HETATM  104  H31 UNL     1      -3.396  -5.252  -1.075  1.00  0.00           H  
HETATM  105  H32 UNL     1      -0.667  -1.806   1.017  1.00  0.00           H  
HETATM  106  H33 UNL     1       0.850  -1.649  -0.160  1.00  0.00           H  
HETATM  107  H34 UNL     1       1.079  -0.239  -2.088  1.00  0.00           H  
HETATM  108  H35 UNL     1       2.482   1.971  -0.533  1.00  0.00           H  
HETATM  109  H36 UNL     1       1.929   1.944  -2.241  1.00  0.00           H  
HETATM  110  H37 UNL     1       0.518   2.193   0.098  1.00  0.00           H  
HETATM  111  H38 UNL     1       4.438  -1.693  -0.781  1.00  0.00           H  
HETATM  112  H39 UNL     1       6.179  -1.360  -0.521  1.00  0.00           H  
HETATM  113  H40 UNL     1       7.040   0.245   1.103  1.00  0.00           H  
HETATM  114  H41 UNL     1       6.231   2.067   0.792  1.00  0.00           H  
HETATM  115  H42 UNL     1       9.077  -0.428  -0.155  1.00  0.00           H  
HETATM  116  H43 UNL     1      10.667   0.248   0.403  1.00  0.00           H  
HETATM  117  H44 UNL     1       9.458   0.910   2.285  1.00  0.00           H  
HETATM  118  H45 UNL     1       9.490   3.301   1.680  1.00  0.00           H  
HETATM  119  H46 UNL     1      11.811   0.040   2.259  1.00  0.00           H  
HETATM  120  H47 UNL     1      11.219   0.660   3.788  1.00  0.00           H  
HETATM  121  H48 UNL     1      12.504   2.723   3.035  1.00  0.00           H  
HETATM  122  H49 UNL     1      11.644   1.554  -1.249  1.00  0.00           H  
HETATM  123  H50 UNL     1      13.350   1.071  -0.044  1.00  0.00           H  
HETATM  124  H51 UNL     1      12.165   3.698  -1.372  1.00  0.00           H  
HETATM  125  H52 UNL     1       9.652   4.406  -0.581  1.00  0.00           H  
HETATM  126  H53 UNL     1      11.152   5.479   0.115  1.00  0.00           H  
HETATM  127  H54 UNL     1       8.159  -1.422  -1.672  1.00  0.00           H  
HETATM  128  H55 UNL     1       8.035  -1.908  -4.075  1.00  0.00           H  
HETATM  129  H56 UNL     1       8.379  -0.121  -4.438  1.00  0.00           H  
HETATM  130  H57 UNL     1       9.890  -1.664  -2.629  1.00  0.00           H  
HETATM  131  H58 UNL     1       6.292   0.812  -2.616  1.00  0.00           H  
HETATM  132  H59 UNL     1       5.913  -2.048  -2.539  1.00  0.00           H  
HETATM  133  H60 UNL     1       4.088  -0.747   1.623  1.00  0.00           H  
HETATM  134  H61 UNL     1       2.442  -2.544  -0.129  1.00  0.00           H  
HETATM  135  H62 UNL     1       4.097  -5.629   2.047  1.00  0.00           H  
HETATM  136  H63 UNL     1       5.205  -4.269   1.652  1.00  0.00           H  
HETATM  137  H64 UNL     1       3.919  -4.115   2.961  1.00  0.00           H  
HETATM  138  H65 UNL     1       1.482  -1.246   1.990  1.00  0.00           H  
HETATM  139  H66 UNL     1       2.203   0.604   2.764  1.00  0.00           H  
HETATM  140  H67 UNL     1      -2.614   0.572   0.823  1.00  0.00           H  
HETATM  141  H68 UNL     1      -2.834  -1.201   2.914  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    3    4
CONECT    4    5   77
CONECT    5    6   25   78
CONECT    6    7   19   79
CONECT    7    8
CONECT    8    9   17   80
CONECT    9   10
CONECT   10   11   15   81
CONECT   11   12   13   82
CONECT   12   83
CONECT   13   14   84   85
CONECT   14   86
CONECT   15   16   17   87
CONECT   16   88
CONECT   17   18   89
CONECT   18   90
CONECT   19   20   21   91
CONECT   20   92
CONECT   21   22   24   93
CONECT   22   23   94   95
CONECT   23   96
CONECT   24   25
CONECT   25   26   97
CONECT   26   27
CONECT   27   28   72   98
CONECT   28   29   30   99
CONECT   29  100
CONECT   30   31   33  101
CONECT   31   32  102  103
CONECT   32  104
CONECT   33   34
CONECT   34   35   72  105
CONECT   35   36
CONECT   36   37   70  106
CONECT   37   38   40  107
CONECT   38   39  108  109
CONECT   39  110
CONECT   40   41
CONECT   41   42   65  111
CONECT   42   43
CONECT   43   44   63  112
CONECT   44   45   46  113
CONECT   45  114
CONECT   46   47   59  115
CONECT   47   48
CONECT   48   49   53  116
CONECT   49   50   51  117
CONECT   50  118
CONECT   51   52  119  120
CONECT   52  121
CONECT   53   54   55  122
CONECT   54  123
CONECT   55   56   57  124
CONECT   56  125
CONECT   57   58   58  126
CONECT   59   60
CONECT   60   61   63  127
CONECT   61   62  128  129
CONECT   62  130
CONECT   63   64  131
CONECT   64  132
CONECT   65   66   70  133
CONECT   66   67  134
CONECT   67   68   69   69
CONECT   68  135  136  137
CONECT   70   71  138
CONECT   71  139
CONECT   72   73  140
CONECT   73  141
END
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SMILES for HMDB0006610 (Lacto-N-neohexaose)

CC(=O)N[C@H]1[C@H](O[C@H]2[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]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
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INCHI for HMDB0006610 (Lacto-N-neohexaose)

InChI=1S/C40H68N2O31/c1-10(50)41-19-25(59)32(18(9-49)67-36(19)72-34-23(57)16(7-47)65-39(28(34)62)68-30(13(53)4-44)21(55)12(52)3-43)70-40-29(63)35(24(58)17(8-48)66-40)73-37-20(42-11(2)51)33(22(56)15(6-46)64-37)71-38-27(61)26(60)31(69-38)14(54)5-45/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29+,30+,31?,32?,33?,34-,35?,36-,37-,38-,39-,40-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BGal(1 -> 4)bglcnac(1 -> 3) [b-gal(1 -> 4)b-glcnac(1 -> 6)]bgal(1 -> 4)GLCHMDB
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->6)]-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
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->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
N-[(2S,3R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,4R,5R,6S)-6-{[(2R,3R,4S,5S,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-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidateGenerator, HMDB
Chemical FormulaC40H68N2O31
Average Molecular Weight1072.9627
Monoisotopic Molecular Weight1072.380603468
IUPAC NameN-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-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,6R)-2-{[(2R,3R,4S,5S,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-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-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 Number36824-93-8
SMILES
CC(=O)N[C@H]1[C@H](O[C@H]2[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]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
InChI Identifier
InChI=1S/C40H68N2O31/c1-10(50)41-19-25(59)32(18(9-49)67-36(19)72-34-23(57)16(7-47)65-39(28(34)62)68-30(13(53)4-44)21(55)12(52)3-43)70-40-29(63)35(24(58)17(8-48)66-40)73-37-20(42-11(2)51)33(22(56)15(6-46)64-37)71-38-27(61)26(60)31(69-38)14(54)5-45/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29+,30+,31?,32?,33?,34-,35?,36-,37-,38-,39-,40-/m0/s1
InChI KeyCECUNSINFZGPFB-GYSAPJFVSA-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
  • Tetrahydrofuran
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Organonitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aldehyde
  • Primary alcohol
  • 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 Solubility94.7 g/LALOGPS
logP-2.3ALOGPS
logP-13ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area531.71 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity221.61 m³·mol⁻¹ChemAxon
Polarizability100.88 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+289.37830932474
DeepCCS[M-H]-287.68530932474
DeepCCS[M-2H]-321.71630932474
DeepCCS[M+Na]+295.53530932474
AllCCS[M+H]+286.632859911
AllCCS[M+H-H2O]+287.432859911
AllCCS[M+NH4]+285.732859911
AllCCS[M+Na]+285.532859911
AllCCS[M-H]-337.232859911
AllCCS[M+Na-2H]-342.532859911
AllCCS[M+HCOO]-348.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 10V, Positive-QTOFsplash10-0bwc-9501050031-800b9c9754477c0e80072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 20V, Positive-QTOFsplash10-01rx-6903051040-f849d75b04fb48c8a78f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 40V, Positive-QTOFsplash10-06si-9601130030-1f1650fc67f129de5d4c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 10V, Negative-QTOFsplash10-0w2c-9004021010-782d43d0a5353ad1eb8e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 20V, Negative-QTOFsplash10-0fc3-9300120103-1af2a1999905900e3bf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 40V, Negative-QTOFsplash10-00b9-5731921200-77dfe2bd10a756dd99b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 10V, Positive-QTOFsplash10-08ou-9501030251-7aaffc9fa63d8f8d271a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 20V, Positive-QTOFsplash10-03di-9502010011-853fb89a3da424732d932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 40V, Positive-QTOFsplash10-006t-4902020000-5ec67af203e14ee9ee652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 10V, Negative-QTOFsplash10-00di-9000010002-3262f87f0a31efe33b532021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 20V, Negative-QTOFsplash10-0aor-9130000006-cef6b4de796004cd79d32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lacto-N-neohexaose 40V, Negative-QTOFsplash10-0a4i-9100000000-7790279656122cf4da432021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024002
KNApSAcK IDNot Available
Chemspider ID17216397
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833673
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. Coppa GV, Pierani P, Zampini L, Bruni S, Carloni I, Gabrielli O: Characterization of oligosaccharides in milk and feces of breast-fed infants by high-performance anion-exchange chromatography. Adv Exp Med Biol. 2001;501:307-14. [PubMed:11787695 ]
  2. Priem B, Gilbert M, Wakarchuk WW, Heyraud A, Samain E: A new fermentation process allows large-scale production of human milk oligosaccharides by metabolically engineered bacteria. Glycobiology. 2002 Apr;12(4):235-40. [PubMed:12042246 ]
  3. Kobata A, Ginsburg V: Oligosaccharides of human milk. IV. Isolation and characterization of a new hexasaccharide, lacto-N-neohexaose. Arch Biochem Biophys. 1972 May;150(1):273-81. [PubMed:4537310 ]