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Showing metabocard for Difucosyl-para-N-hexaose (HMDB0006616)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-25 11:37:31 UTC
Update Date2021-09-14 15:18:58 UTC
HMDB IDHMDB0006616
Secondary Accession Numbers
  • HMDB06616
Metabolite Identification
Common NameDifucosyl-para-N-hexaose
DescriptionDifucosyl-para-N-hexaose is a difuco oligosaccharide-derivative of lacto-N-hexaose isolated from human breast milk. After lactose and lipids, human milk oligosaccharides are quantitatively the third largest and most diverse component of breast milk. Human colostrum is known to be important for the protection of infants against infection by pathogenic microorganisms. Their compositions are largely dependent on the blood type of the lactating mother. These oligosaccharides can be classified as either "acidic" or "neutral," depending on the presence or absence of sialic acid moieties. Moderate-to-severe diarrhea of all causes occurs less often in infants whose milk contains high levels of total 2-linked fucosyloligosaccharides as a percent of milk oligosaccharide. (PMID: 17915960 , 11273599 , 3401331 , 11273599 , 7574700 ; 8953162; 3839799, 9458328).
Structure
Data?1582752397
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006616 (Difucosyl-para-N-hexaose)


  Mrv0541 06301311512D          

 93 99  0  0  1  0            999 V2000
   12.1984  -11.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9128  -11.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6273  -11.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9128  -10.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839  -11.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6273  -12.6109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984  -12.6109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9128  -13.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9128  -13.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839  -13.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3418  -13.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0563  -12.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0563  -11.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7708  -11.3734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4852  -11.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4852  -12.6109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7707  -13.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1997  -13.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   -9.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3418  -11.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1689   -8.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833   -8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5978   -8.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006616 (Difucosyl-para-N-hexaose)

HMDB0006616
     RDKit          3D
Difucosyl-para-N-hexaose
181187  0  0  0  0  0  0  0  0999 V2000
    7.4664    2.6262    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    2.5859   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    3.3015   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    1.7341    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.6054   -0.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0322    2.2861   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    3.5458   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    4.6070   -0.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8631    5.3145   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    5.9160   -1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4820    6.1569   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    7.2259   -1.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7630    8.2033   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    6.9754   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0850    7.0975    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    5.5658   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    5.4750    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    1.4700   -0.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4748    0.7127    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.1908    0.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5359    1.5293    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    2.2958    2.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2338    2.8203    4.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    1.7668    5.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.4917    2.7434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7036    0.4194    3.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.1050    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8111   -3.9805    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653   -3.8990    2.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8727   -5.2495    2.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4052   -3.4968    3.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2874   -4.2829    4.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -3.7023    2.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0108   -3.3920    2.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654   -0.0417   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7468   -0.7012   -1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8563   -1.3489   -1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0158   -1.4725   -2.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8511   -2.4510   -3.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006616 (Difucosyl-para-N-hexaose)


  Mrv0541 06301311512D          

 93 99  0  0  1  0            999 V2000
   12.1984  -11.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9128  -13.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1689   -8.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833   -8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5978   -8.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3123   -8.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0268   -8.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7413   -8.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5978   -9.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0268   -9.6938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3123   -7.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123  -10.1063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4557   -8.8688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1702   -8.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8847   -8.8688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5991   -8.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847   -9.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1702  -10.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5992   -7.6260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3137   -7.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847   -7.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8847   -6.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1703   -5.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992   -5.9759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3137   -6.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0281   -5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992   -5.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7426   -6.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0642   -7.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5991  -10.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   -9.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.7426   -8.8689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7425   -9.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4570  -10.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4571   -8.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1702  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1973  -13.8596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9118  -14.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9118  -15.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6263  -15.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829  -14.2721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4829  -15.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2016  -15.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6263  -13.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7705  -15.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7054  -14.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6262  -16.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9117  -16.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3407  -16.7472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3407  -17.5722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6262  -17.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9117  -17.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1972  -17.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1702   -7.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4557   -7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0562  -14.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006616

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)C5O)[C@H](NC(C)=O)C4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)C4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)88-40-21(10-60)85-47(24(54-15(4)63)43(40)91-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-46(23(53-14(3)62)42(41)90-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)/t12-,13-,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+,41+,42?,43+,44-,45?,46-,47-,48-,49-,50-,51-,52-/m0/s1

> <INCHI_KEY>
BCUMESVDMXHZRL-JUDCGFFFSA-N

> <FORMULA>
C52H88N2O39

> <MOLECULAR_WEIGHT>
1365.2451

> <EXACT_MASS>
1364.496421084

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
130.361309950833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-14.446460536666665

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.661872587605549

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.287890059744305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947516990662286

> <JCHEM_POLAR_SURFACE_AREA>
649.5500000000003

> <JCHEM_REFRACTIVITY>
283.35390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006616 (Difucosyl-para-N-hexaose)

HMDB0006616
     RDKit          3D
Difucosyl-para-N-hexaose
181187  0  0  0  0  0  0  0  0999 V2000
    7.4664    2.6262    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    2.5859   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    3.3015   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    1.7341    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.6054   -0.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0322    2.2861   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    3.5458   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    4.6070   -0.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8631    5.3145   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    5.9160   -1.5570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4820    6.1569   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    7.2259   -1.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7630    8.2033   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    6.9754   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0850    7.0975    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    5.5658   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    5.4750    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    1.4700   -0.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4748    0.7127    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.1908    0.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5359    1.5293    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    2.2958    2.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2338    2.8203    4.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    1.7668    5.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.4917    2.7434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7036    0.4194    3.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.1050    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    0.4777    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    1.2151    0.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1888    1.3805    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    0.3045    1.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0034   -0.1647    3.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    0.8661    3.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604   -0.8199    0.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8361   -1.7132    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092   -3.0225    0.9834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4421   -3.7590    0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257   -3.4379    1.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8111   -3.9805    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653   -3.8990    2.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006616 (Difucosyl-para-N-hexaose)

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  C   UNK     0      22.770 -22.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.104 -21.230   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      25.438 -22.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      24.104 -19.690   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      21.437 -21.230   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.438 -23.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.770 -23.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.104 -24.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.104 -25.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.437 -24.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.771 -24.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      28.105 -23.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.439 -24.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.105 -22.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.439 -21.230   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      30.772 -22.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.772 -23.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      29.439 -25.722   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      32.106 -24.361   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      30.717 -18.095   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      26.771 -21.230   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.715 -16.555   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.049 -15.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.383 -16.555   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.716 -15.785   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.050 -16.555   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.384 -15.785   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.383 -18.095   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.050 -18.095   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.716 -14.245   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      26.716 -18.865   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.717 -16.555   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.051 -15.785   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.385 -16.555   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      34.718 -15.785   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      33.385 -18.095   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.051 -18.865   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.719 -14.235   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      36.052 -13.465   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      33.385 -13.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.385 -11.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      32.051 -11.155   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      34.719 -11.155   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.052 -11.925   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.386 -11.155   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      34.719  -9.615   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      38.720 -11.925   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      31.853 -13.194   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      34.718 -18.865   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      36.052 -18.095   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.386 -18.865   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      36.052 -16.555   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      37.386 -15.785   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.386 -14.245   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.720 -16.555   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.719 -18.095   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      40.053 -18.865   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      37.386 -20.405   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      40.053 -15.785   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      32.051 -20.405   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.102 -25.871   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.435 -26.641   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.435 -28.181   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      34.769 -28.951   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      30.768 -26.641   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.768 -28.181   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      32.110 -28.937   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      34.769 -25.871   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      29.438 -28.958   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      29.446 -30.498   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      29.317 -26.651   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      34.769 -30.491   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      33.435 -31.261   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      36.103 -31.261   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      36.103 -32.801   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      37.436 -30.492   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      34.769 -33.571   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      37.436 -33.572   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      37.436 -35.112   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      32.102 -30.491   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      33.435 -32.801   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      32.101 -33.571   0.000  0.00  0.00           O+0
HETATM   83  N   UNK     0      32.051 -14.245   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0      30.717 -13.475   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      30.717 -11.935   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      29.384 -14.245   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      28.105 -26.492   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      28.105 -28.032   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      26.771 -25.722   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      29.439 -19.690   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      30.773 -19.030   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      33.385 -21.175   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      29.384 -18.865   0.000  0.00  0.00           O+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    6                                                       
CONECT    4    2                                                            
CONECT    5    1                                                            
CONECT    6    3    8   11                                                  
CONECT    7    1    8   10                                                  
CONECT    8    7    6    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   18   17                                                  
CONECT   14   12   15   21                                                  
CONECT   15   14   16   90                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13   19                                                  
CONECT   18   13   87                                                       
CONECT   19   17   61                                                       
CONECT   20   32   37                                                       
CONECT   21   14   31                                                       
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   32                                                       
CONECT   28   24   31                                                       
CONECT   29   26   31   93                                                  
CONECT   30   25                                                            
CONECT   31   29   28   21                                                  
CONECT   32   27   33   20                                                  
CONECT   33   32   34   83                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   38                                                       
CONECT   36   34   37   49                                                  
CONECT   37   20   36   60                                                  
CONECT   38   35   39   40                                                  
CONECT   39   38   44                                                       
CONECT   40   38   41   48                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45   39                                                  
CONECT   45   44   47                                                       
CONECT   46   43                                                            
CONECT   47   45                                                            
CONECT   48   40                                                            
CONECT   49   36   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   58   56                                                  
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   59                                                  
CONECT   56   55   57   51                                                  
CONECT   57   56                                                            
CONECT   58   51                                                            
CONECT   59   55                                                            
CONECT   60   37   92                                                       
CONECT   61   19   62   65                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62   64   67                                                  
CONECT   64   63   72                                                       
CONECT   65   61   66   71                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   63                                                       
CONECT   68   62                                                            
CONECT   69   66   70                                                       
CONECT   70   69                                                            
CONECT   71   65                                                            
CONECT   72   64   73   74                                                  
CONECT   73   72   80   81                                                  
CONECT   74   72   75   76                                                  
CONECT   75   74   77   78                                                  
CONECT   76   74                                                            
CONECT   77   75                                                            
CONECT   78   75   79                                                       
CONECT   79   78                                                            
CONECT   80   73                                                            
CONECT   81   73   82                                                       
CONECT   82   81                                                            
CONECT   83   33   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   18   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   15   91                                                       
CONECT   91   90                                                            
CONECT   92   60                                                            
CONECT   93   29                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  198    0
END
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3D PDB for HMDB0006616 (Difucosyl-para-N-hexaose)

COMPND    HMDB0006616
HETATM    1  C1  UNL     1       7.466   2.626   1.044  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.459   2.586  -0.030  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.584   3.302  -1.048  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.349   1.734   0.091  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.285   1.605  -0.903  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.032   2.286  -0.411  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.013   3.546  -1.016  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.081   4.607  -0.165  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.863   5.315  -0.281  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.864   5.916  -1.557  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.482   6.157  -2.087  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.628   7.226  -1.381  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.763   8.203  -0.900  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.673   6.975  -0.310  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.085   7.097   0.960  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.220   5.566  -0.425  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.181   5.475   0.614  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.832   1.470  -0.755  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.475   0.713   0.360  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.364   1.191   0.980  1.00  0.00           C  
HETATM   21  O8  UNL     1       0.536   1.529   2.301  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.527   2.296   2.724  1.00  0.00           C  
HETATM   23  C14 UNL     1      -0.234   2.820   4.118  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.065   1.767   5.028  1.00  0.00           O  
HETATM   25  C15 UNL     1      -1.845   1.492   2.743  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.704   0.419   3.579  1.00  0.00           O  
HETATM   27  C16 UNL     1      -2.045   1.105   1.267  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.213   0.478   1.033  1.00  0.00           O  
HETATM   29  C17 UNL     1      -4.163   1.215   0.353  1.00  0.00           C  
HETATM   30  O12 UNL     1      -5.189   1.381   1.258  1.00  0.00           O  
HETATM   31  C18 UNL     1      -5.763   0.305   1.835  1.00  0.00           C  
HETATM   32  C19 UNL     1      -5.003  -0.165   3.024  1.00  0.00           C  
HETATM   33  O13 UNL     1      -4.850   0.866   3.978  1.00  0.00           O  
HETATM   34  C20 UNL     1      -5.860  -0.820   0.795  1.00  0.00           C  
HETATM   35  O14 UNL     1      -6.836  -1.713   1.088  1.00  0.00           O  
HETATM   36  C21 UNL     1      -6.409  -3.022   0.983  1.00  0.00           C  
HETATM   37  O15 UNL     1      -7.442  -3.759   0.415  1.00  0.00           O  
HETATM   38  C22 UNL     1      -8.626  -3.438   1.062  1.00  0.00           C  
HETATM   39  C23 UNL     1      -9.811  -3.981   0.267  1.00  0.00           C  
HETATM   40  C24 UNL     1      -8.665  -3.899   2.468  1.00  0.00           C  
HETATM   41  O16 UNL     1      -8.873  -5.250   2.652  1.00  0.00           O  
HETATM   42  C25 UNL     1      -7.405  -3.497   3.208  1.00  0.00           C  
HETATM   43  O17 UNL     1      -7.287  -4.283   4.357  1.00  0.00           O  
HETATM   44  C26 UNL     1      -6.206  -3.702   2.352  1.00  0.00           C  
HETATM   45  O18 UNL     1      -5.011  -3.392   2.879  1.00  0.00           O  
HETATM   46  C27 UNL     1      -6.065  -0.042  -0.534  1.00  0.00           C  
HETATM   47  O19 UNL     1      -6.747  -0.701  -1.490  1.00  0.00           O  
HETATM   48  C28 UNL     1      -8.094  -0.250  -1.651  1.00  0.00           C  
HETATM   49  O20 UNL     1      -8.856  -1.349  -1.567  1.00  0.00           O  
HETATM   50  C29 UNL     1     -10.016  -1.473  -2.259  1.00  0.00           C  
HETATM   51  C30 UNL     1      -9.851  -2.451  -3.402  1.00  0.00           C  
HETATM   52  O21 UNL     1      -8.853  -2.105  -4.296  1.00  0.00           O  
HETATM   53  C31 UNL     1     -10.655  -0.183  -2.681  1.00  0.00           C  
HETATM   54  O22 UNL     1     -11.800  -0.404  -3.454  1.00  0.00           O  
HETATM   55  C32 UNL     1      -9.675   0.653  -3.419  1.00  0.00           C  
HETATM   56  O23 UNL     1      -9.634   0.276  -4.791  1.00  0.00           O  
HETATM   57  C33 UNL     1      -8.290   0.565  -2.876  1.00  0.00           C  
HETATM   58  O24 UNL     1      -7.934   1.931  -2.550  1.00  0.00           O  
HETATM   59  C34 UNL     1      -4.672   0.425  -0.848  1.00  0.00           C  
HETATM   60  N2  UNL     1      -4.529   1.150  -2.068  1.00  0.00           N  
HETATM   61  C35 UNL     1      -3.339   1.519  -2.725  1.00  0.00           C  
HETATM   62  C36 UNL     1      -3.427   2.270  -4.030  1.00  0.00           C  
HETATM   63  O25 UNL     1      -2.166   1.282  -2.335  1.00  0.00           O  
HETATM   64  C37 UNL     1      -0.849   0.271   0.937  1.00  0.00           C  
HETATM   65  O26 UNL     1      -0.994  -0.437  -0.213  1.00  0.00           O  
HETATM   66  C38 UNL     1       1.929   0.711  -2.025  1.00  0.00           C  
HETATM   67  C39 UNL     1       1.774   1.659  -3.226  1.00  0.00           C  
HETATM   68  O27 UNL     1       0.629   2.426  -3.101  1.00  0.00           O  
HETATM   69  O28 UNL     1       3.064  -0.059  -2.144  1.00  0.00           O  
HETATM   70  C40 UNL     1       4.012   0.181  -1.149  1.00  0.00           C  
HETATM   71  O29 UNL     1       5.206  -0.486  -1.455  1.00  0.00           O  
HETATM   72  C41 UNL     1       5.506  -1.535  -0.589  1.00  0.00           C  
HETATM   73  C42 UNL     1       6.828  -1.309   0.055  1.00  0.00           C  
HETATM   74  O30 UNL     1       7.557  -0.331  -0.645  1.00  0.00           O  
HETATM   75  C43 UNL     1       7.700  -2.513   0.184  1.00  0.00           C  
HETATM   76  O31 UNL     1       8.980  -2.146   0.609  1.00  0.00           O  
HETATM   77  C44 UNL     1       9.322  -3.037   1.656  1.00  0.00           C  
HETATM   78  C45 UNL     1       9.757  -2.234   2.837  1.00  0.00           C  
HETATM   79  O32 UNL     1      10.036  -3.051   3.956  1.00  0.00           O  
HETATM   80  C46 UNL     1       8.724  -1.234   3.268  1.00  0.00           C  
HETATM   81  O33 UNL     1       9.293  -0.522   4.344  1.00  0.00           O  
HETATM   82  C47 UNL     1      10.456  -3.935   1.113  1.00  0.00           C  
HETATM   83  O34 UNL     1       9.967  -4.602  -0.026  1.00  0.00           O  
HETATM   84  C48 UNL     1      10.785  -5.009   2.112  1.00  0.00           C  
HETATM   85  O35 UNL     1       9.622  -5.711   2.450  1.00  0.00           O  
HETATM   86  C49 UNL     1      11.735  -5.959   1.393  1.00  0.00           C  
HETATM   87  O36 UNL     1      11.369  -7.097   1.247  1.00  0.00           O  
HETATM   88  O37 UNL     1       7.806  -3.033  -1.147  1.00  0.00           O  
HETATM   89  C50 UNL     1       6.610  -3.695  -1.348  1.00  0.00           C  
HETATM   90  C51 UNL     1       6.724  -4.388  -2.712  1.00  0.00           C  
HETATM   91  O38 UNL     1       6.928  -3.484  -3.723  1.00  0.00           O  
HETATM   92  C52 UNL     1       5.414  -2.819  -1.382  1.00  0.00           C  
HETATM   93  O39 UNL     1       5.201  -2.463  -2.731  1.00  0.00           O  
HETATM   94  H1  UNL     1       8.424   2.121   0.775  1.00  0.00           H  
HETATM   95  H2  UNL     1       7.758   3.693   1.276  1.00  0.00           H  
HETATM   96  H3  UNL     1       7.036   2.205   1.974  1.00  0.00           H  
HETATM   97  H4  UNL     1       5.239   1.125   0.945  1.00  0.00           H  
HETATM   98  H5  UNL     1       4.681   2.155  -1.794  1.00  0.00           H  
HETATM   99  H6  UNL     1       3.110   2.361   0.691  1.00  0.00           H  
HETATM  100  H7  UNL     1       3.131   4.339   0.922  1.00  0.00           H  
HETATM  101  H8  UNL     1       2.407   5.244  -2.240  1.00  0.00           H  
HETATM  102  H9  UNL     1       0.135   7.143  -1.708  1.00  0.00           H  
HETATM  103  H10 UNL     1      -0.187   5.346  -1.746  1.00  0.00           H  
HETATM  104  H11 UNL     1       0.544   6.102  -3.187  1.00  0.00           H  
HETATM  105  H12 UNL     1       3.077   7.504  -2.357  1.00  0.00           H  
HETATM  106  H13 UNL     1       2.215   9.050  -0.667  1.00  0.00           H  
HETATM  107  H14 UNL     1       4.504   7.708  -0.363  1.00  0.00           H  
HETATM  108  H15 UNL     1       2.770   8.039   1.069  1.00  0.00           H  
HETATM  109  H16 UNL     1       4.673   5.474  -1.410  1.00  0.00           H  
HETATM  110  H17 UNL     1       4.621   5.477   1.443  1.00  0.00           H  
HETATM  111  H18 UNL     1       1.007   2.254  -0.888  1.00  0.00           H  
HETATM  112  H19 UNL     1       0.013   2.119   0.439  1.00  0.00           H  
HETATM  113  H20 UNL     1      -0.670   3.167   2.063  1.00  0.00           H  
HETATM  114  H21 UNL     1      -0.996   3.540   4.424  1.00  0.00           H  
HETATM  115  H22 UNL     1       0.739   3.344   4.068  1.00  0.00           H  
HETATM  116  H23 UNL     1      -0.016   2.169   5.944  1.00  0.00           H  
HETATM  117  H24 UNL     1      -2.613   2.186   3.107  1.00  0.00           H  
HETATM  118  H25 UNL     1      -2.125   0.641   4.454  1.00  0.00           H  
HETATM  119  H26 UNL     1      -1.949   2.100   0.758  1.00  0.00           H  
HETATM  120  H27 UNL     1      -3.817   2.232   0.083  1.00  0.00           H  
HETATM  121  H28 UNL     1      -6.842   0.546   2.159  1.00  0.00           H  
HETATM  122  H29 UNL     1      -4.053  -0.639   2.866  1.00  0.00           H  
HETATM  123  H30 UNL     1      -5.615  -0.933   3.618  1.00  0.00           H  
HETATM  124  H31 UNL     1      -4.489   0.407   4.797  1.00  0.00           H  
HETATM  125  H32 UNL     1      -4.867  -1.290   0.661  1.00  0.00           H  
HETATM  126  H33 UNL     1      -5.434  -3.097   0.515  1.00  0.00           H  
HETATM  127  H34 UNL     1      -8.795  -2.324   1.076  1.00  0.00           H  
HETATM  128  H35 UNL     1      -9.553  -3.986  -0.790  1.00  0.00           H  
HETATM  129  H36 UNL     1     -10.705  -3.315   0.402  1.00  0.00           H  
HETATM  130  H37 UNL     1     -10.149  -4.970   0.666  1.00  0.00           H  
HETATM  131  H38 UNL     1      -9.499  -3.301   2.968  1.00  0.00           H  
HETATM  132  H39 UNL     1      -8.550  -5.791   1.917  1.00  0.00           H  
HETATM  133  H40 UNL     1      -7.446  -2.447   3.549  1.00  0.00           H  
HETATM  134  H41 UNL     1      -7.911  -5.061   4.328  1.00  0.00           H  
HETATM  135  H42 UNL     1      -6.169  -4.805   2.062  1.00  0.00           H  
HETATM  136  H43 UNL     1      -4.304  -3.974   2.508  1.00  0.00           H  
HETATM  137  H44 UNL     1      -6.660   0.861  -0.156  1.00  0.00           H  
HETATM  138  H45 UNL     1      -8.321   0.456  -0.804  1.00  0.00           H  
HETATM  139  H46 UNL     1     -10.768  -1.978  -1.554  1.00  0.00           H  
HETATM  140  H47 UNL     1     -10.841  -2.449  -3.957  1.00  0.00           H  
HETATM  141  H48 UNL     1      -9.704  -3.496  -3.084  1.00  0.00           H  
HETATM  142  H49 UNL     1      -8.757  -2.782  -5.000  1.00  0.00           H  
HETATM  143  H50 UNL     1     -11.008   0.394  -1.798  1.00  0.00           H  
HETATM  144  H51 UNL     1     -12.414   0.345  -3.352  1.00  0.00           H  
HETATM  145  H52 UNL     1     -10.010   1.740  -3.441  1.00  0.00           H  
HETATM  146  H53 UNL     1      -8.746   0.498  -5.168  1.00  0.00           H  
HETATM  147  H54 UNL     1      -7.607   0.250  -3.712  1.00  0.00           H  
HETATM  148  H55 UNL     1      -7.601   2.330  -3.373  1.00  0.00           H  
HETATM  149  H56 UNL     1      -3.990  -0.450  -0.889  1.00  0.00           H  
HETATM  150  H57 UNL     1      -5.422   1.447  -2.586  1.00  0.00           H  
HETATM  151  H58 UNL     1      -3.988   3.200  -3.957  1.00  0.00           H  
HETATM  152  H59 UNL     1      -2.429   2.517  -4.427  1.00  0.00           H  
HETATM  153  H60 UNL     1      -3.925   1.657  -4.816  1.00  0.00           H  
HETATM  154  H61 UNL     1      -0.739  -0.455   1.816  1.00  0.00           H  
HETATM  155  H62 UNL     1      -0.399  -1.250  -0.149  1.00  0.00           H  
HETATM  156  H63 UNL     1       1.066   0.026  -2.082  1.00  0.00           H  
HETATM  157  H64 UNL     1       1.696   1.099  -4.176  1.00  0.00           H  
HETATM  158  H65 UNL     1       2.631   2.346  -3.318  1.00  0.00           H  
HETATM  159  H66 UNL     1       0.044   2.376  -3.909  1.00  0.00           H  
HETATM  160  H67 UNL     1       3.613  -0.296  -0.235  1.00  0.00           H  
HETATM  161  H68 UNL     1       4.710  -1.582   0.225  1.00  0.00           H  
HETATM  162  H69 UNL     1       6.649  -0.902   1.078  1.00  0.00           H  
HETATM  163  H70 UNL     1       7.620  -0.568  -1.592  1.00  0.00           H  
HETATM  164  H71 UNL     1       7.271  -3.329   0.761  1.00  0.00           H  
HETATM  165  H72 UNL     1       8.494  -3.707   1.912  1.00  0.00           H  
HETATM  166  H73 UNL     1      10.689  -1.646   2.577  1.00  0.00           H  
HETATM  167  H74 UNL     1       9.115  -3.373   4.236  1.00  0.00           H  
HETATM  168  H75 UNL     1       8.493  -0.511   2.450  1.00  0.00           H  
HETATM  169  H76 UNL     1       7.802  -1.703   3.619  1.00  0.00           H  
HETATM  170  H77 UNL     1       9.485  -1.170   5.054  1.00  0.00           H  
HETATM  171  H78 UNL     1      11.308  -3.308   0.817  1.00  0.00           H  
HETATM  172  H79 UNL     1      10.553  -5.385  -0.248  1.00  0.00           H  
HETATM  173  H80 UNL     1      11.306  -4.595   2.972  1.00  0.00           H  
HETATM  174  H81 UNL     1       9.081  -5.763   1.617  1.00  0.00           H  
HETATM  175  H82 UNL     1      12.665  -5.574   1.059  1.00  0.00           H  
HETATM  176  H83 UNL     1       6.555  -4.486  -0.559  1.00  0.00           H  
HETATM  177  H84 UNL     1       5.813  -4.956  -2.889  1.00  0.00           H  
HETATM  178  H85 UNL     1       7.565  -5.124  -2.728  1.00  0.00           H  
HETATM  179  H86 UNL     1       7.827  -3.101  -3.784  1.00  0.00           H  
HETATM  180  H87 UNL     1       4.544  -3.438  -1.032  1.00  0.00           H  
HETATM  181  H88 UNL     1       5.717  -1.641  -2.912  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3    3    4
CONECT    4    5   97
CONECT    5    6   70   98
CONECT    6    7   18   99
CONECT    7    8
CONECT    8    9   16  100
CONECT    9   10
CONECT   10   11   12  101
CONECT   11  102  103  104
CONECT   12   13   14  105
CONECT   13  106
CONECT   14   15   16  107
CONECT   15  108
CONECT   16   17  109
CONECT   17  110
CONECT   18   19   66  111
CONECT   19   20
CONECT   20   21   64  112
CONECT   21   22
CONECT   22   23   25  113
CONECT   23   24  114  115
CONECT   24  116
CONECT   25   26   27  117
CONECT   26  118
CONECT   27   28   64  119
CONECT   28   29
CONECT   29   30   59  120
CONECT   30   31
CONECT   31   32   34  121
CONECT   32   33  122  123
CONECT   33  124
CONECT   34   35   46  125
CONECT   35   36
CONECT   36   37   44  126
CONECT   37   38
CONECT   38   39   40  127
CONECT   39  128  129  130
CONECT   40   41   42  131
CONECT   41  132
CONECT   42   43   44  133
CONECT   43  134
CONECT   44   45  135
CONECT   45  136
CONECT   46   47   59  137
CONECT   47   48
CONECT   48   49   57  138
CONECT   49   50
CONECT   50   51   53  139
CONECT   51   52  140  141
CONECT   52  142
CONECT   53   54   55  143
CONECT   54  144
CONECT   55   56   57  145
CONECT   56  146
CONECT   57   58  147
CONECT   58  148
CONECT   59   60  149
CONECT   60   61  150
CONECT   61   62   63   63
CONECT   62  151  152  153
CONECT   64   65  154
CONECT   65  155
CONECT   66   67   69  156
CONECT   67   68  157  158
CONECT   68  159
CONECT   69   70
CONECT   70   71  160
CONECT   71   72
CONECT   72   73   92  161
CONECT   73   74   75  162
CONECT   74  163
CONECT   75   76   88  164
CONECT   76   77
CONECT   77   78   82  165
CONECT   78   79   80  166
CONECT   79  167
CONECT   80   81  168  169
CONECT   81  170
CONECT   82   83   84  171
CONECT   83  172
CONECT   84   85   86  173
CONECT   85  174
CONECT   86   87   87  175
CONECT   88   89
CONECT   89   90   92  176
CONECT   90   91  177  178
CONECT   91  179
CONECT   92   93  180
CONECT   93  181
END
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SMILES for HMDB0006616 (Difucosyl-para-N-hexaose)

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)C5O)[C@H](NC(C)=O)C4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)C4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0006616 (Difucosyl-para-N-hexaose)

InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)88-40-21(10-60)85-47(24(54-15(4)63)43(40)91-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-46(23(53-14(3)62)42(41)90-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)/t12-,13-,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+,41+,42?,43+,44-,45?,46-,47-,48-,49-,50-,51-,52-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Difucosyl-P-lacto-N-hexaoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-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,5S,6R)-2-{[(2R,3S,5R,6S)-6-{[(2R,3S,4S,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-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-4-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidateGenerator, HMDB
Chemical FormulaC52H88N2O39
Average Molecular Weight1365.2451
Monoisotopic Molecular Weight1364.496421084
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,5R,6S)-6-{[(2R,3S,4S,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-acetamido-2-(hydroxymethyl)-4-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
Traditional NameN-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,5R,6S)-6-{[(2R,3S,4S,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-acetamido-2-(hydroxymethyl)-4-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
CAS Registry Number64309-01-9
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)C5O)[C@H](NC(C)=O)C4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)C4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)88-40-21(10-60)85-47(24(54-15(4)63)43(40)91-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-46(23(53-14(3)62)42(41)90-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)/t12-,13-,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+,41+,42?,43+,44-,45?,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChI KeyBCUMESVDMXHZRL-JUDCGFFFSA-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 Solubility146 g/LALOGPS
logP-1.7ALOGPS
logP-14ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)11.29ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count39ChemAxon
Hydrogen Donor Count24ChemAxon
Polar Surface Area649.55 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity283.35 m³·mol⁻¹ChemAxon
Polarizability130.36 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 10V, Positive-QTOFsplash10-0f6t-2869013000-288c6c3b26f893fd7e7e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 20V, Positive-QTOFsplash10-0gx4-6935022010-c14b9b7ff8c8a13c49052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 40V, Positive-QTOFsplash10-0pcd-9843032000-f7124f35875877ee1d692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 10V, Negative-QTOFsplash10-000j-3139000110-4be0f7bdff91c366f3ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 20V, Negative-QTOFsplash10-004j-4749003000-2a7306b716ed173dd7bc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 40V, Negative-QTOFsplash10-00b9-5732902201-62f29dc4ec803aea7e2c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 10V, Positive-QTOFsplash10-0udi-5795001000-aef44161f618d6f96e202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 20V, Positive-QTOFsplash10-0ldj-9658020010-d10c2081128dacd4450b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 40V, Positive-QTOFsplash10-05nb-9612034000-9b6fd9812897d7db75952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 10V, Negative-QTOFsplash10-03di-1339000000-8069fd1d1009b28756ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 20V, Negative-QTOFsplash10-08ms-5779000100-1bdf9dd2781c6fb3d27f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyl-para-N-hexaose 40V, Negative-QTOFsplash10-0a4i-9100021000-cf48acc49cafe750ee3e2021-09-22Wishart 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 IDFDB024006
KNApSAcK IDNot Available
Chemspider ID35016014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477874
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceSabharwal, Hemant; Nilsson, Bo; Groenberg, Gunnar; Chester, M. Alan; Dakour, Jamal; Sjoeblad, Sture; Lundblad, Arne. Oligosaccharides from feces of preterm infants fed on breast milk. Archives of Biochemistry and Biophysics (1988), 265(2), 390-406.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Yu H, Sipes JM, Cashel J, Bakos MA, Goldblum RM, Roberts DD: Recognition of type 1 chain oligosaccharides and lacto-series glycolipids by an antibody to human secretory component. Arch Biochem Biophys. 1995 Oct 1;322(2):299-305. [PubMed:7574700 ]
  2. Strecker G, Fievre S, Wieruszeski JM, Michalski JC, Montreuil J: Primary structure of four human milk octa-, nona-, and undeca-saccharides established by 1H- and 13C-nuclear magnetic resonance spectroscopy. Carbohydr Res. 1992 Mar 16;226(1):1-14. [PubMed:1499015 ]
  3. Forchielli ML, Walker WA: The role of gut-associated lymphoid tissues and mucosal defence. Br J Nutr. 2005 Apr;93 Suppl 1:S41-8. [PubMed:15877894 ]
  4. Yamashita K, Tachibana Y, Kobata A: Oligosaccharides of human milk. Structural studies of two new octasaccharides, difucosyl derivatives of para-lacto-N-hexaose and para-lacto-N-neohexaose. J Biol Chem. 1977 Aug 10;252(15):5408-11. [PubMed:885859 ]
  5. Bruntz R, Dabrowski U, Dabrowski J, Ebersold A, Peter-Katalinic J, Egge H: Fucose-containing oligosaccharides from human milk from a donor of blood group 0 Le(a) nonsecretor. Biol Chem Hoppe Seyler. 1988 Apr;369(4):257-73. [PubMed:3401331 ]
  6. Kim HM, Kim IJ, Danishefsky SJ: Total syntheses of tumor-related antigens N3: probing the feasibility limits of the glycal assembly method. J Am Chem Soc. 2001 Jan 10;123(1):35-48. [PubMed:11273599 ]
  7. LoCascio RG, Ninonuevo MR, Freeman SL, Sela DA, Grimm R, Lebrilla CB, Mills DA, German JB: Glycoprofiling of bifidobacterial consumption of human milk oligosaccharides demonstrates strain specific, preferential consumption of small chain glycans secreted in early human lactation. J Agric Food Chem. 2007 Oct 31;55(22):8914-9. Epub 2007 Oct 5. [PubMed:17915960 ]