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Showing metabocard for Difucosyllacto-N-hexaose I (HMDB0005823)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-04-12 13:26:51 UTC
Update Date2021-09-14 15:18:02 UTC
HMDB IDHMDB0005823
Secondary Accession Numbers
  • HMDB0006642
  • HMDB05823
  • HMDB06642
Metabolite Identification
Common NameDifucosyllacto-N-hexaose I
DescriptionDifucosyllacto-N-hexaose I is an oligosaccharide characterized in breast milk and found in feces of breast-fed infants. The oligosaccharides profile in the feces is similar to that of the ingested milk. Approximately 40% to 50% of the total ingested oligosaccharides can be found in feces of breast-fed infants. Oligosaccharides in human milk represent a group of bioactive molecules that have evolved to be an abundant and diverse component of human milk, even though they have no direct nutritive value to the infant. A recent hypothesis proposes that they could be substrates for the development of the intestinal microflora and the mucosal immune system. (PMID: 11787695 , 14530096 , 17002410 ).
Structure
Data?1582752367
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0005823 (Difucosyllacto-N-hexaose I)


  Mrv0541 02231220302D          

 93 99  0  0  0  0            999 V2000
   15.9764   -7.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8343   -7.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6909   -8.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184   -8.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4054   -6.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1184  -11.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9778   -9.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895  -11.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3725   -4.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5173   -5.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1213   -9.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0005823 (Difucosyllacto-N-hexaose I)

HMDB0005823
     RDKit          3D
Difucosyllacto-N-hexaose I
181187  0  0  0  0  0  0  0  0999 V2000
    5.8701    0.4332    4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    0.6904    2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    1.7874    2.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.3508    1.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -0.2644    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    0.1551   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.6978   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -0.2630   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -1.0105    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6307   -0.2131    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831   -1.3958    2.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.2694    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858    0.9189   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    2.1891   -1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1969    2.5901   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334    2.6158   -2.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401    1.2750   -2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    3.4716   -3.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    3.4262   -4.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807    3.8707   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4755    4.8199   -1.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9958    4.4622    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    3.6089    1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0229    5.5281    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0005823 (Difucosyllacto-N-hexaose I)


  Mrv0541 02231220302D          

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   23.1213   -9.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474   -3.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1674   -5.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8974   -3.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1213  -11.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9924   -7.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6923  -12.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474  -12.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040   -8.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6923   -6.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605  -12.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184  -12.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895  -13.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184  -13.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605  -14.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184   -7.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2634   -6.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474   -7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2634   -7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1199   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5489   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6909   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1199   -8.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4054   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184   -9.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1349   -5.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9764   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5173   -7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4068  -10.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5474  -11.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6895  -12.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9750  -13.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040  -13.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605  -13.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0005823

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(CO)OC(OC5C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C5O)C(NC(C)=O)C4OC4OC(C)C(O)C(O)C4O)C3O)C(NC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <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)

> <INCHI_KEY>
BCUMESVDMXHZRL-UHFFFAOYSA-N

> <FORMULA>
C52H88N2O39

> <MOLECULAR_WEIGHT>
1365.2451

> <EXACT_MASS>
1364.496421084

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
130.3489694699983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(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>
649.5500000000002

> <JCHEM_REFRACTIVITY>
283.3538999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0005823 (Difucosyllacto-N-hexaose I)

HMDB0005823
     RDKit          3D
Difucosyllacto-N-hexaose I
181187  0  0  0  0  0  0  0  0999 V2000
    5.8701    0.4332    4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    0.6904    2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    1.7874    2.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.3508    1.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -0.2644    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    0.1551   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.6978   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -0.2630   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -1.0105    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -2.0321    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912    0.0944    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307   -0.2131    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831   -1.3958    2.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.2694    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858    0.9189   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    2.1891   -1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1969    2.5901   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334    2.6158   -2.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401    1.2750   -2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    3.4716   -3.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    3.4262   -4.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807    3.8707   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4755    4.8199   -1.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9958    4.4622    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    3.6089    1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0412    5.3144   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229    5.5281    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    0.3056   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    1.2725   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.4642   -1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -0.3679   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.2085   -2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -1.9545   -2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -1.2913   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -0.8803   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -1.6717   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -2.7265    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -3.5615    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -4.6166   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -4.1061   -2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -3.0277   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -3.1656    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -1.6504   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -0.9760    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -0.4792   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -1.6122   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073   -1.3165   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3485   -2.5172   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079   -3.5814   -2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4290   -0.0963   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0005823 (Difucosyllacto-N-hexaose I)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM    4  O   UNK     0      36.491 -15.478   0.000  0.00  0.00           O+0
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HETATM    6  O   UNK     0      31.156 -15.478   0.000  0.00  0.00           O+0
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HETATM   20  O   UNK     0      36.491 -18.558   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.695  -8.960   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      42.032 -10.500   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.824 -18.558   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      43.160 -17.788   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      27.155  -6.293   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      45.112 -10.500   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      24.075  -6.293   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      43.160 -20.868   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      46.652 -13.168   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      40.492 -22.408   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      27.155 -22.408   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      23.154 -15.478   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      40.492 -11.628   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.153 -22.408   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      24.488 -22.408   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      21.820 -25.488   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      24.488 -25.488   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      19.153 -27.028   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      24.488 -13.168   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      37.825 -11.628   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      28.489 -13.938   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.155 -13.168   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.822 -13.938   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.159 -13.938   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.825 -13.168   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.824 -13.938   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.159 -15.478   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.489 -15.478   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.491 -13.938   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.822 -15.478   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.490 -13.168   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.156 -13.938   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.825 -16.248   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.824 -15.478   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.490 -16.248   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.488 -17.788   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.385 -10.294   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.823 -16.248   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      42.032 -13.168   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.822 -18.558   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.154 -18.558   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.492 -17.788   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.825 -17.788   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.155  -8.960   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      42.802 -11.834   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.822 -20.098   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      32.490 -17.788   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.154 -20.098   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      41.826 -18.558   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.385  -7.626   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      44.342 -11.834   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      24.845  -7.626   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.075  -8.960   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      41.826 -20.098   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      45.112 -13.168   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      44.342 -14.501   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      40.492 -20.868   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      39.159 -20.098   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.154 -13.938   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      39.159 -10.858   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      27.155 -20.868   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.535  -8.960   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      45.112 -15.835   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      21.820 -22.408   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      37.825 -20.868   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      21.820 -13.168   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      39.159  -9.318   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      20.487 -23.178   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      23.154 -23.178   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      20.487 -24.718   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      23.154 -24.718   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      19.153 -25.488   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      46.652 -15.835   0.000  0.00  0.00           O+0
CONECT    1   41   52                                                       
CONECT    2   46   49                                                       
CONECT    3   48   50                                                       
CONECT    4   49   53                                                       
CONECT    5   42   57                                                       
CONECT    6   52   55                                                       
CONECT    7   50   56                                                       
CONECT    8   44   59                                                       
CONECT    9   47   62                                                       
CONECT   10   51                                                            
CONECT   11   57   73                                                       
CONECT   12   54                                                            
CONECT   13   59   76                                                       
CONECT   14   66   68                                                       
CONECT   15   62   78                                                       
CONECT   16   68   84                                                       
CONECT   17   58                                                            
CONECT   18   60                                                            
CONECT   19   61                                                            
CONECT   20   63                                                            
CONECT   21   64                                                            
CONECT   22   65                                                            
CONECT   23   67                                                            
CONECT   24   69                                                            
CONECT   25   70                                                            
CONECT   26   71                                                            
CONECT   27   72                                                            
CONECT   28   74                                                            
CONECT   29   75                                                            
CONECT   30   77                                                            
CONECT   31   81                                                            
CONECT   32   79                                                            
CONECT   33   80                                                            
CONECT   34   88                                                            
CONECT   35   89                                                            
CONECT   36   90                                                            
CONECT   37   91                                                            
CONECT   38   92                                                            
CONECT   39   43   79                                                       
CONECT   40   45   80                                                       
CONECT   41    1   42   48                                                  
CONECT   42    5   41   43                                                  
CONECT   43   39   42   50                                                  
CONECT   44    8   45   47                                                  
CONECT   45   40   44   49                                                  
CONECT   46    2   51   54                                                  
CONECT   47    9   44   53                                                  
CONECT   48    3   41   58                                                  
CONECT   49    2    4   45                                                  
CONECT   50    3    7   43                                                  
CONECT   51   10   46   52                                                  
CONECT   52    1    6   51                                                  
CONECT   53    4   47   63                                                  
CONECT   54   12   46   55                                                  
CONECT   55    6   54   67                                                  
CONECT   56    7   60   61                                                  
CONECT   57    5   11   64                                                  
CONECT   58   17   48                                                       
CONECT   59    8   13   65                                                  
CONECT   60   18   56   66                                                  
CONECT   61   19   56   68                                                  
CONECT   62    9   15   69                                                  
CONECT   63   20   53                                                       
CONECT   64   21   57   70                                                  
CONECT   65   22   59   71                                                  
CONECT   66   14   60   81                                                  
CONECT   67   23   55                                                       
CONECT   68   14   16   61                                                  
CONECT   69   24   62   74                                                  
CONECT   70   25   64   72                                                  
CONECT   71   26   65   75                                                  
CONECT   72   27   70   73                                                  
CONECT   73   11   72   82                                                  
CONECT   74   28   69   77                                                  
CONECT   75   29   71   76                                                  
CONECT   76   13   75   83                                                  
CONECT   77   30   74   78                                                  
CONECT   78   15   77   85                                                  
CONECT   79   32   39   86                                                  
CONECT   80   33   40   87                                                  
CONECT   81   31   66                                                       
CONECT   82   73                                                            
CONECT   83   76   93                                                       
CONECT   84   16   88   89                                                  
CONECT   85   78                                                            
CONECT   86   79                                                            
CONECT   87   80                                                            
CONECT   88   34   84   90                                                  
CONECT   89   35   84   91                                                  
CONECT   90   36   88   92                                                  
CONECT   91   37   89                                                       
CONECT   92   38   90                                                       
CONECT   93   83                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  198    0
END
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3D PDB for HMDB0005823 (Difucosyllacto-N-hexaose I)

COMPND    HMDB0005823
HETATM    1  C1  UNL     1       5.870   0.433   4.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.951   0.690   2.896  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.418   1.787   2.689  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.609  -0.351   1.963  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.752  -0.264   0.855  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.323   0.155  -0.478  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.352  -0.698  -0.828  1.00  0.00           O  
HETATM    8  C5  UNL     1       6.585  -0.263  -0.645  1.00  0.00           C  
HETATM    9  C6  UNL     1       7.624  -1.010   0.126  1.00  0.00           C  
HETATM   10  O3  UNL     1       7.130  -2.032   0.881  1.00  0.00           O  
HETATM   11  C7  UNL     1       8.291   0.094   0.964  1.00  0.00           C  
HETATM   12  C8  UNL     1       9.631  -0.213   1.482  1.00  0.00           C  
HETATM   13  O4  UNL     1       9.683  -1.396   2.233  1.00  0.00           O  
HETATM   14  O5  UNL     1       8.233   1.269   0.201  1.00  0.00           O  
HETATM   15  C9  UNL     1       8.586   0.919  -1.208  1.00  0.00           C  
HETATM   16  O6  UNL     1       8.912   2.189  -1.659  1.00  0.00           O  
HETATM   17  C10 UNL     1      10.197   2.590  -1.216  1.00  0.00           C  
HETATM   18  C11 UNL     1      11.233   2.616  -2.248  1.00  0.00           C  
HETATM   19  O7  UNL     1      11.440   1.275  -2.743  1.00  0.00           O  
HETATM   20  C12 UNL     1      10.961   3.472  -3.449  1.00  0.00           C  
HETATM   21  O8  UNL     1      12.067   3.426  -4.339  1.00  0.00           O  
HETATM   22  C13 UNL     1       9.981   3.871  -0.500  1.00  0.00           C  
HETATM   23  O9  UNL     1       9.476   4.820  -1.426  1.00  0.00           O  
HETATM   24  C14 UNL     1      10.996   4.462   0.356  1.00  0.00           C  
HETATM   25  O10 UNL     1      11.514   3.609   1.362  1.00  0.00           O  
HETATM   26  C15 UNL     1      12.041   5.314  -0.169  1.00  0.00           C  
HETATM   27  O11 UNL     1      13.023   5.528   0.547  1.00  0.00           O  
HETATM   28  C16 UNL     1       7.378   0.306  -1.847  1.00  0.00           C  
HETATM   29  O12 UNL     1       6.632   1.272  -2.514  1.00  0.00           O  
HETATM   30  O13 UNL     1       3.391   0.464  -1.382  1.00  0.00           O  
HETATM   31  C17 UNL     1       2.356  -0.368  -1.514  1.00  0.00           C  
HETATM   32  C18 UNL     1       2.617  -1.208  -2.799  1.00  0.00           C  
HETATM   33  O14 UNL     1       3.778  -1.954  -2.668  1.00  0.00           O  
HETATM   34  C19 UNL     1       1.914  -1.291  -0.449  1.00  0.00           C  
HETATM   35  O15 UNL     1       0.622  -0.880  -0.001  1.00  0.00           O  
HETATM   36  C20 UNL     1      -0.397  -1.672  -0.477  1.00  0.00           C  
HETATM   37  O16 UNL     1      -0.522  -2.726   0.450  1.00  0.00           O  
HETATM   38  C21 UNL     1      -1.552  -3.561   0.222  1.00  0.00           C  
HETATM   39  C22 UNL     1      -1.165  -4.617  -0.799  1.00  0.00           C  
HETATM   40  O17 UNL     1      -0.857  -4.106  -2.044  1.00  0.00           O  
HETATM   41  C23 UNL     1      -2.889  -3.028  -0.051  1.00  0.00           C  
HETATM   42  O18 UNL     1      -3.701  -3.166   1.123  1.00  0.00           O  
HETATM   43  C24 UNL     1      -2.916  -1.650  -0.556  1.00  0.00           C  
HETATM   44  O19 UNL     1      -3.824  -0.976   0.320  1.00  0.00           O  
HETATM   45  C25 UNL     1      -4.877  -0.479  -0.343  1.00  0.00           C  
HETATM   46  O20 UNL     1      -5.840  -1.612  -0.413  1.00  0.00           O  
HETATM   47  C26 UNL     1      -6.607  -1.317  -1.551  1.00  0.00           C  
HETATM   48  C27 UNL     1      -7.349  -2.517  -2.001  1.00  0.00           C  
HETATM   49  O21 UNL     1      -6.508  -3.581  -2.367  1.00  0.00           O  
HETATM   50  C28 UNL     1      -7.429  -0.096  -1.356  1.00  0.00           C  
HETATM   51  O22 UNL     1      -8.413  -0.489  -0.397  1.00  0.00           O  
HETATM   52  C29 UNL     1      -9.699  -0.434  -0.792  1.00  0.00           C  
HETATM   53  O23 UNL     1     -10.377  -1.656  -0.634  1.00  0.00           O  
HETATM   54  C30 UNL     1     -10.641  -1.976   0.683  1.00  0.00           C  
HETATM   55  C31 UNL     1      -9.437  -2.189   1.547  1.00  0.00           C  
HETATM   56  C32 UNL     1     -11.597  -1.023   1.340  1.00  0.00           C  
HETATM   57  O24 UNL     1     -12.829  -1.623   1.603  1.00  0.00           O  
HETATM   58  C33 UNL     1     -11.821   0.106   0.358  1.00  0.00           C  
HETATM   59  O25 UNL     1     -12.442  -0.427  -0.769  1.00  0.00           O  
HETATM   60  C34 UNL     1     -10.424   0.643   0.036  1.00  0.00           C  
HETATM   61  O26 UNL     1     -10.460   1.858  -0.606  1.00  0.00           O  
HETATM   62  C35 UNL     1      -6.719   1.028  -0.662  1.00  0.00           C  
HETATM   63  O27 UNL     1      -6.051   1.885  -1.472  1.00  0.00           O  
HETATM   64  C36 UNL     1      -6.662   3.100  -1.670  1.00  0.00           C  
HETATM   65  O28 UNL     1      -6.050   4.156  -0.985  1.00  0.00           O  
HETATM   66  C37 UNL     1      -7.037   5.090  -0.668  1.00  0.00           C  
HETATM   67  C38 UNL     1      -6.541   6.212   0.213  1.00  0.00           C  
HETATM   68  O29 UNL     1      -5.514   6.931  -0.454  1.00  0.00           O  
HETATM   69  C39 UNL     1      -7.737   5.589  -1.893  1.00  0.00           C  
HETATM   70  O30 UNL     1      -9.143   5.606  -1.700  1.00  0.00           O  
HETATM   71  C40 UNL     1      -7.328   4.927  -3.158  1.00  0.00           C  
HETATM   72  O31 UNL     1      -6.441   5.745  -3.907  1.00  0.00           O  
HETATM   73  C41 UNL     1      -6.856   3.521  -3.091  1.00  0.00           C  
HETATM   74  O32 UNL     1      -5.566   3.480  -3.687  1.00  0.00           O  
HETATM   75  C42 UNL     1      -5.654   0.553   0.343  1.00  0.00           C  
HETATM   76  N2  UNL     1      -6.287   0.089   1.550  1.00  0.00           N  
HETATM   77  C43 UNL     1      -6.265   0.922   2.697  1.00  0.00           C  
HETATM   78  C44 UNL     1      -6.921   0.452   3.953  1.00  0.00           C  
HETATM   79  O33 UNL     1      -5.702   2.030   2.636  1.00  0.00           O  
HETATM   80  C45 UNL     1      -1.638  -0.949  -0.672  1.00  0.00           C  
HETATM   81  O34 UNL     1      -1.673   0.097   0.313  1.00  0.00           O  
HETATM   82  C46 UNL     1       2.800  -1.401   0.764  1.00  0.00           C  
HETATM   83  O35 UNL     1       3.217  -2.628   1.175  1.00  0.00           O  
HETATM   84  C47 UNL     1       2.713  -3.107   2.342  1.00  0.00           C  
HETATM   85  O36 UNL     1       3.585  -3.129   3.433  1.00  0.00           O  
HETATM   86  C48 UNL     1       4.687  -3.920   3.202  1.00  0.00           C  
HETATM   87  C49 UNL     1       5.556  -3.910   4.434  1.00  0.00           C  
HETATM   88  C50 UNL     1       4.287  -5.355   2.920  1.00  0.00           C  
HETATM   89  O37 UNL     1       4.465  -5.587   1.554  1.00  0.00           O  
HETATM   90  C51 UNL     1       2.763  -5.470   3.134  1.00  0.00           C  
HETATM   91  O38 UNL     1       2.348  -6.755   2.866  1.00  0.00           O  
HETATM   92  C52 UNL     1       2.141  -4.456   2.167  1.00  0.00           C  
HETATM   93  O39 UNL     1       2.281  -4.937   0.854  1.00  0.00           O  
HETATM   94  H1  UNL     1       6.440  -0.513   3.759  1.00  0.00           H  
HETATM   95  H2  UNL     1       5.373   0.428   4.972  1.00  0.00           H  
HETATM   96  H3  UNL     1       6.631   1.250   4.015  1.00  0.00           H  
HETATM   97  H4  UNL     1       5.046  -1.266   2.184  1.00  0.00           H  
HETATM   98  H5  UNL     1       3.158   0.723   1.119  1.00  0.00           H  
HETATM   99  H6  UNL     1       4.876   1.139  -0.217  1.00  0.00           H  
HETATM  100  H7  UNL     1       6.433   0.743  -0.069  1.00  0.00           H  
HETATM  101  H8  UNL     1       8.480  -1.361  -0.539  1.00  0.00           H  
HETATM  102  H9  UNL     1       6.268  -2.385   0.492  1.00  0.00           H  
HETATM  103  H10 UNL     1       7.598   0.257   1.820  1.00  0.00           H  
HETATM  104  H11 UNL     1      10.004   0.640   2.098  1.00  0.00           H  
HETATM  105  H12 UNL     1      10.390  -0.334   0.680  1.00  0.00           H  
HETATM  106  H13 UNL     1       9.390  -2.164   1.654  1.00  0.00           H  
HETATM  107  H14 UNL     1       9.447   0.304  -0.965  1.00  0.00           H  
HETATM  108  H15 UNL     1      10.554   1.804  -0.467  1.00  0.00           H  
HETATM  109  H16 UNL     1      12.244   2.892  -1.875  1.00  0.00           H  
HETATM  110  H17 UNL     1      11.443   1.278  -3.720  1.00  0.00           H  
HETATM  111  H18 UNL     1      10.839   4.510  -3.185  1.00  0.00           H  
HETATM  112  H19 UNL     1      10.086   3.063  -4.029  1.00  0.00           H  
HETATM  113  H20 UNL     1      12.840   3.114  -3.783  1.00  0.00           H  
HETATM  114  H21 UNL     1       9.023   3.675   0.144  1.00  0.00           H  
HETATM  115  H22 UNL     1       8.767   4.371  -1.966  1.00  0.00           H  
HETATM  116  H23 UNL     1      10.379   5.203   1.042  1.00  0.00           H  
HETATM  117  H24 UNL     1      10.910   2.811   1.420  1.00  0.00           H  
HETATM  118  H25 UNL     1      12.015   5.782  -1.172  1.00  0.00           H  
HETATM  119  H26 UNL     1       7.653  -0.547  -2.489  1.00  0.00           H  
HETATM  120  H27 UNL     1       6.486   2.010  -1.840  1.00  0.00           H  
HETATM  121  H28 UNL     1       1.452   0.260  -1.848  1.00  0.00           H  
HETATM  122  H29 UNL     1       2.733  -0.516  -3.647  1.00  0.00           H  
HETATM  123  H30 UNL     1       1.709  -1.810  -2.983  1.00  0.00           H  
HETATM  124  H31 UNL     1       4.445  -1.620  -3.321  1.00  0.00           H  
HETATM  125  H32 UNL     1       1.712  -2.269  -0.953  1.00  0.00           H  
HETATM  126  H33 UNL     1       0.002  -2.205  -1.341  1.00  0.00           H  
HETATM  127  H34 UNL     1      -1.652  -4.192   1.190  1.00  0.00           H  
HETATM  128  H35 UNL     1      -0.199  -5.099  -0.430  1.00  0.00           H  
HETATM  129  H36 UNL     1      -1.901  -5.425  -0.784  1.00  0.00           H  
HETATM  130  H37 UNL     1      -1.677  -3.568  -2.317  1.00  0.00           H  
HETATM  131  H38 UNL     1      -3.409  -3.743  -0.780  1.00  0.00           H  
HETATM  132  H39 UNL     1      -3.536  -2.321   1.631  1.00  0.00           H  
HETATM  133  H40 UNL     1      -3.437  -1.657  -1.588  1.00  0.00           H  
HETATM  134  H41 UNL     1      -4.643  -0.344  -1.423  1.00  0.00           H  
HETATM  135  H42 UNL     1      -5.842  -1.076  -2.335  1.00  0.00           H  
HETATM  136  H43 UNL     1      -8.016  -2.328  -2.899  1.00  0.00           H  
HETATM  137  H44 UNL     1      -8.049  -2.836  -1.214  1.00  0.00           H  
HETATM  138  H45 UNL     1      -5.623  -3.361  -1.953  1.00  0.00           H  
HETATM  139  H46 UNL     1      -7.964   0.197  -2.253  1.00  0.00           H  
HETATM  140  H47 UNL     1      -9.839  -0.120  -1.829  1.00  0.00           H  
HETATM  141  H48 UNL     1     -11.159  -2.979   0.641  1.00  0.00           H  
HETATM  142  H49 UNL     1      -9.062  -1.203   1.884  1.00  0.00           H  
HETATM  143  H50 UNL     1      -8.601  -2.707   1.084  1.00  0.00           H  
HETATM  144  H51 UNL     1      -9.727  -2.819   2.442  1.00  0.00           H  
HETATM  145  H52 UNL     1     -11.169  -0.610   2.276  1.00  0.00           H  
HETATM  146  H53 UNL     1     -13.170  -2.159   0.858  1.00  0.00           H  
HETATM  147  H54 UNL     1     -12.428   0.877   0.856  1.00  0.00           H  
HETATM  148  H55 UNL     1     -12.175   0.129  -1.544  1.00  0.00           H  
HETATM  149  H56 UNL     1      -9.923   0.799   1.019  1.00  0.00           H  
HETATM  150  H57 UNL     1      -9.827   2.512  -0.229  1.00  0.00           H  
HETATM  151  H58 UNL     1      -7.493   1.623  -0.091  1.00  0.00           H  
HETATM  152  H59 UNL     1      -7.670   2.997  -1.139  1.00  0.00           H  
HETATM  153  H60 UNL     1      -7.792   4.517  -0.061  1.00  0.00           H  
HETATM  154  H61 UNL     1      -7.316   6.962   0.440  1.00  0.00           H  
HETATM  155  H62 UNL     1      -6.183   5.839   1.199  1.00  0.00           H  
HETATM  156  H63 UNL     1      -4.978   7.383   0.259  1.00  0.00           H  
HETATM  157  H64 UNL     1      -7.470   6.678  -2.004  1.00  0.00           H  
HETATM  158  H65 UNL     1      -9.214   5.863  -0.717  1.00  0.00           H  
HETATM  159  H66 UNL     1      -8.255   4.918  -3.822  1.00  0.00           H  
HETATM  160  H67 UNL     1      -6.584   6.698  -3.600  1.00  0.00           H  
HETATM  161  H68 UNL     1      -7.546   2.822  -3.640  1.00  0.00           H  
HETATM  162  H69 UNL     1      -4.936   2.917  -3.153  1.00  0.00           H  
HETATM  163  H70 UNL     1      -4.989   1.438   0.566  1.00  0.00           H  
HETATM  164  H71 UNL     1      -6.749  -0.819   1.619  1.00  0.00           H  
HETATM  165  H72 UNL     1      -7.573   1.252   4.359  1.00  0.00           H  
HETATM  166  H73 UNL     1      -6.184   0.132   4.709  1.00  0.00           H  
HETATM  167  H74 UNL     1      -7.563  -0.447   3.714  1.00  0.00           H  
HETATM  168  H75 UNL     1      -1.641  -0.340  -1.628  1.00  0.00           H  
HETATM  169  H76 UNL     1      -1.434  -0.344   1.175  1.00  0.00           H  
HETATM  170  H77 UNL     1       2.071  -1.148   1.644  1.00  0.00           H  
HETATM  171  H78 UNL     1       1.888  -2.418   2.720  1.00  0.00           H  
HETATM  172  H79 UNL     1       5.351  -3.581   2.370  1.00  0.00           H  
HETATM  173  H80 UNL     1       6.455  -4.570   4.309  1.00  0.00           H  
HETATM  174  H81 UNL     1       5.960  -2.887   4.655  1.00  0.00           H  
HETATM  175  H82 UNL     1       5.010  -4.286   5.326  1.00  0.00           H  
HETATM  176  H83 UNL     1       4.860  -6.071   3.493  1.00  0.00           H  
HETATM  177  H84 UNL     1       5.425  -5.661   1.323  1.00  0.00           H  
HETATM  178  H85 UNL     1       2.558  -5.105   4.154  1.00  0.00           H  
HETATM  179  H86 UNL     1       2.964  -7.082   2.127  1.00  0.00           H  
HETATM  180  H87 UNL     1       1.034  -4.432   2.341  1.00  0.00           H  
HETATM  181  H88 UNL     1       2.145  -4.212   0.239  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3    3    4
CONECT    4    5   97
CONECT    5    6   82   98
CONECT    6    7   30   99
CONECT    7    8
CONECT    8    9   28  100
CONECT    9   10   11  101
CONECT   10  102
CONECT   11   12   14  103
CONECT   12   13  104  105
CONECT   13  106
CONECT   14   15
CONECT   15   16   28  107
CONECT   16   17
CONECT   17   18   22  108
CONECT   18   19   20  109
CONECT   19  110
CONECT   20   21  111  112
CONECT   21  113
CONECT   22   23   24  114
CONECT   23  115
CONECT   24   25   26  116
CONECT   25  117
CONECT   26   27   27  118
CONECT   28   29  119
CONECT   29  120
CONECT   30   31
CONECT   31   32   34  121
CONECT   32   33  122  123
CONECT   33  124
CONECT   34   35   82  125
CONECT   35   36
CONECT   36   37   80  126
CONECT   37   38
CONECT   38   39   41  127
CONECT   39   40  128  129
CONECT   40  130
CONECT   41   42   43  131
CONECT   42  132
CONECT   43   44   80  133
CONECT   44   45
CONECT   45   46   75  134
CONECT   46   47
CONECT   47   48   50  135
CONECT   48   49  136  137
CONECT   49  138
CONECT   50   51   62  139
CONECT   51   52
CONECT   52   53   60  140
CONECT   53   54
CONECT   54   55   56  141
CONECT   55  142  143  144
CONECT   56   57   58  145
CONECT   57  146
CONECT   58   59   60  147
CONECT   59  148
CONECT   60   61  149
CONECT   61  150
CONECT   62   63   75  151
CONECT   63   64
CONECT   64   65   73  152
CONECT   65   66
CONECT   66   67   69  153
CONECT   67   68  154  155
CONECT   68  156
CONECT   69   70   71  157
CONECT   70  158
CONECT   71   72   73  159
CONECT   72  160
CONECT   73   74  161
CONECT   74  162
CONECT   75   76  163
CONECT   76   77  164
CONECT   77   78   79   79
CONECT   78  165  166  167
CONECT   80   81  168
CONECT   81  169
CONECT   82   83  170
CONECT   83   84
CONECT   84   85   92  171
CONECT   85   86
CONECT   86   87   88  172
CONECT   87  173  174  175
CONECT   88   89   90  176
CONECT   89  177
CONECT   90   91   92  178
CONECT   91  179
CONECT   92   93  180
CONECT   93  181
END
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SMILES for HMDB0005823 (Difucosyllacto-N-hexaose I)

CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(CO)OC(OC5C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C5O)C(NC(C)=O)C4OC4OC(C)C(O)C(O)C4O)C3O)C(NC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0005823 (Difucosyllacto-N-hexaose I)

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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DFPLNHHMDB
Lea-lex-lacHMDB
N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-4-[(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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(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-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide
Traditional NameN-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide
CAS Registry Number482638-98-2
SMILES
CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(CO)OC(OC5C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C5O)C(NC(C)=O)C4OC4OC(C)C(O)C(O)C4O)C3O)C(NC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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)
InChI KeyBCUMESVDMXHZRL-UHFFFAOYSA-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
Polarizability130.35 ųChemAxon
Number of Rings7ChemAxon
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]+344.91130932474
DeepCCS[M-H]-343.25830932474
DeepCCS[M-2H]-377.29130932474
DeepCCS[M+Na]+351.06830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.75 minutes32390414
Predicted by Siyang on May 30, 202217.6687 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.37 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid807.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1487.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid294.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid45.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid283.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid140.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid589.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid514.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1293.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1114.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid219.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1704.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid442.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid675.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate772.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA873.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water836.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 10V, Positive-QTOFsplash10-0f6t-2869013000-288c6c3b26f893fd7e7e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 20V, Positive-QTOFsplash10-0gx4-6935022010-c14b9b7ff8c8a13c49052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 40V, Positive-QTOFsplash10-0pcd-9843032000-f7124f35875877ee1d692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 10V, Negative-QTOFsplash10-000j-3139000110-4be0f7bdff91c366f3ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 20V, Negative-QTOFsplash10-004j-4749003000-2a7306b716ed173dd7bc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 40V, Negative-QTOFsplash10-00b9-5732902201-62f29dc4ec803aea7e2c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 10V, Negative-QTOFsplash10-03di-1339000000-8069fd1d1009b28756ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 20V, Negative-QTOFsplash10-08ms-5779000100-1bdf9dd2781c6fb3d27f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 40V, Negative-QTOFsplash10-0a4i-9100021000-cf48acc49cafe750ee3e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 10V, Positive-QTOFsplash10-0udi-5795001000-aef44161f618d6f96e202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 20V, Positive-QTOFsplash10-0ldj-9658020010-d10c2081128dacd4450b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difucosyllacto-N-hexaose I 40V, Positive-QTOFsplash10-05nb-9612034000-9b6fd9812897d7db75952021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 IDFDB023775
KNApSAcK IDNot Available
Chemspider ID4390052
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5219625
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. Ninonuevo MR, Park Y, Yin H, Zhang J, Ward RE, Clowers BH, German JB, Freeman SL, Killeen K, Grimm R, Lebrilla CB: A strategy for annotating the human milk glycome. J Agric Food Chem. 2006 Oct 4;54(20):7471-80. [PubMed:17002410 ]
  2. 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 ]
  3. Von Seggern CE, Cotter RJ: Fragmentation studies of noncovalent sugar-sugar complexes by infrared atmospheric pressure MALDI. J Am Soc Mass Spectrom. 2003 Oct;14(10):1158-65. [PubMed:14530096 ]