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Showing metabocard for Sialyllacto-N-neotetraose c (HMDB0006593)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-05-24 16:20:02 UTC
Update Date2021-09-14 15:45:58 UTC
HMDB IDHMDB0006593
Secondary Accession Numbers
  • HMDB06593
Metabolite Identification
Common NameSialyllacto-N-neotetraose c
DescriptionSialyllacto-N-neotetraose c is an oligosaccharide found in human breast milk. Two additional sialylated pentasaccharides include sialyllacto-N-tetraose-a and -b. Oligosaccharides containing N-acetyl (or N-glycolyl) neuraminic acid, i.e. sialylated oligosaccharides, are important components of glycoproteins and glycolipids. In nature, sialylated oligosaccharides often occur as homologous series, with incremental differences in composition, and as structural isomers with subtle differences in monosaccharide sequence and glycosyl linkage and, possibly, with presence or absence of molecular branching. A large number of such sialylated oligosaccharides occur in human milk, where they may have important biological functions. Major structural isomers of these acidic oligosaccharides in human milk are 3'- and 6'-sialyllactoses and the sialyllacto-N-tetraoses; appreciable amounts of 3'- and 6'-sialyllactosamines are found in human urine. (PMID:11471815 ). Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. Neutral milk oligosaccharides vary among individuals and over the course of lactation. (PMID:10683228 ).
Structure
Data?1582752394
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006593 (Sialyllacto-N-neotetraose c)


  Mrv0541 06301311522D          

 68 71  0  0  0  0            999 V2000
   -3.7917    2.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7917    1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    1.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3628    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    2.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0772    2.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0772    0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0772   -2.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9241   -0.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  56  60
M  SBL   1  1  59
M  SMT   1 CHO
M  SAP   1  1  56  47  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  57  61  62  63
M  SBL   2  1  60
M  SMT   2 NHAc
M  SAP   2  1  57   6  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  58  64  65  66
M  SBL   3  1  61
M  SMT   3 NHAc
M  SAP   3  1  58  20  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  3  59  67  68
M  SBL   4  1  62
M  SMT   4 CO2H
M  SAP   4  1  59   3  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  END
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3D MOL for HMDB0006593 (Sialyllacto-N-neotetraose c)

HMDB0006593
     RDKit          3D
Sialyllacto-N-neotetraose c
130133  0  0  0  0  0  0  0  0999 V2000
   -1.5688   -3.4866    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -2.0288    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -1.9373    1.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.0981   -0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -0.1398   -1.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1473    1.0197   -0.8276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884    0.8109   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    0.9516   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5133    1.6932   -1.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8809    2.6248   -2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773    0.9261   -2.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9573    0.8496   -3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    0.0864   -3.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6896   -0.3983   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1207   -1.3789    0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2820   -0.9400    1.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8811   -0.8896    2.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4682   -2.1005    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0365   -0.3975    3.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5262    0.8344    3.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3400   -1.9527    0.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9379   -3.1950    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5372    0.9082    0.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3040    2.6460    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    3.3433    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040    0.7481   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165    1.1769   -1.7129 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9873    0.7404   -3.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    0.6693   -0.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0096    1.7754   -0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    1.7897   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2701    2.9042   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6466    0.8556   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6929   -0.0429    0.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4315   -1.5313    0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3218   -1.9266    1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -2.3026   -0.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8935   -2.1187   -1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4594   -3.7925    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -4.0255    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    0.5629    1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -0.9085    2.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8092   -2.1679    2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.1914    2.6852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6659   -0.3962    3.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.9879    1.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8847    2.3623    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    0.3674   -1.9451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3316    0.9776   -3.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -4.1602    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -3.7136   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1822    1.1100    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006593 (Sialyllacto-N-neotetraose c)


  Mrv0541 06301311522D          

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M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  2  56  60
M  SBL   1  1  59
M  SMT   1 CHO
M  SAP   1  1  56  47  1
M  SCL   1 CXN
M  SDS EXP  1   1
M  SAL   2  4  57  61  62  63
M  SBL   2  1  60
M  SMT   2 NHAc
M  SAP   2  1  57   6  1
M  SCL   2 CXN
M  SDS EXP  1   2
M  SAL   3  4  58  64  65  66
M  SBL   3  1  61
M  SMT   3 NHAc
M  SAP   3  1  58  20  1
M  SCL   3 CXN
M  SDS EXP  1   3
M  SAL   4  3  59  67  68
M  SBL   4  1  62
M  SMT   4 CO2H
M  SAP   4  1  59   3  1
M  SCL   4 CXN
M  SDS EXP  1   4
M  END
> <DATABASE_ID>
HMDB0006593

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18?,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1

> <INCHI_KEY>
SXMGGNXBTZBGLU-IBUUTZGMSA-N

> <FORMULA>
C37H62N2O29

> <MOLECULAR_WEIGHT>
998.8842

> <EXACT_MASS>
998.343824032

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
94.03938118686467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-11.571136640333332

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.436319706984348

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.892789339708787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087

> <JCHEM_POLAR_SURFACE_AREA>
510.09000000000003

> <JCHEM_REFRACTIVITY>
205.95810000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006593 (Sialyllacto-N-neotetraose c)

HMDB0006593
     RDKit          3D
Sialyllacto-N-neotetraose c
130133  0  0  0  0  0  0  0  0999 V2000
   -1.5688   -3.4866    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -2.0288    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -1.9373    1.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.0981   -0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -0.1398   -1.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1473    1.0197   -0.8276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884    0.8109   -1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    0.9516   -0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5133    1.6932   -1.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8809    2.6248   -2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773    0.9261   -2.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9573    0.8496   -3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    0.0864   -3.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6896   -0.3983   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136   -0.3539   -0.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1207   -1.3789    0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2820   -0.9400    1.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8811   -0.8896    2.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4682   -2.1005    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0365   -0.3975    3.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5262    0.8344    3.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3400   -1.9527    0.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9379   -3.1950    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3842   -2.3001   -0.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2982   -3.3767   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9670   -1.1828   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0143   -1.2780   -2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -0.4042   -0.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7891   -0.6443    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    2.2435   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    2.3505   -0.5834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6494    3.7009   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    4.0693   -2.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    1.2771   -0.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0983    0.4938    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    0.5182    0.4081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0752   -0.6665    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.8665    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230    0.1813    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.0041    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    0.9082    0.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2464    2.3146    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    2.6460    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    3.3433    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040    0.7481   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165    1.1769   -1.7129 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9873    0.7404   -3.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    0.6693   -0.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0096    1.7754   -0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    1.7897   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2701    2.9042   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6466    0.8556   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6929   -0.0429    0.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4315   -1.5313    0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3218   -1.9266    1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -2.3026   -0.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8935   -2.1187   -1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4594   -3.7925    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -4.0255    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    0.5629    1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -0.9085    2.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8092   -2.1679    2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.1914    2.6852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6659   -0.3962    3.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.9879    1.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8847    2.3623    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    0.3674   -1.9451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3316    0.9776   -3.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -4.1602    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -3.7136   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -3.6066   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.1423    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -0.6689   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.1100    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    1.4618    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    2.3359   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    2.2594   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    1.4529   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6393    0.2658   -4.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    1.8551   -3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337   -0.7513   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852    0.6135    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4838    0.0788    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0678   -0.1511    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624   -2.0190    3.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6270   -0.2332    4.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8331   -1.1566    3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9138    1.2283    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3489   -1.7294    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0003   -3.4215    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3807   -2.5824   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9549   -4.0841   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4502   -0.2244   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695   -1.1827   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -0.2648    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.1841    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    4.5024   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    3.7300   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    4.8152   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.7805   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.2825   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.8454    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    1.1347    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    0.3494   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    3.9685   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -0.2451   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    1.4680   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129    2.2868   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -0.0649   -3.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6524    0.0027   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596    2.5101    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252    2.5611   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    3.7335   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881    3.2343    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917    0.0445    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244   -1.8215   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431   -1.3484    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484   -2.0118    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269   -2.3503   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3330   -4.3383   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490   -4.1602   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349   -3.6420    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.8224    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -2.8440    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    0.9041    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -1.0037    3.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.9432    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    2.8636    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0847    0.4151   -3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58121  1  0
 59122  1  0
 61123  1  1
 62124  1  0
 63125  1  1
 64126  1  0
 65127  1  1
 66128  1  0
 67129  1  6
 68130  1  0
M  END
Download

PDB for HMDB0006593 (Sialyllacto-N-neotetraose c)

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      -7.078   4.694   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.078   3.154   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.744   2.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.411   3.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.411   4.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.744   5.464   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.744   0.844   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.411   0.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.411  -1.466   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.744  -2.236   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.744  -3.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.411  -4.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.077  -3.776   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.077  -2.236   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.743  -4.546   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.409  -3.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.924  -4.546   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.258  -3.776   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.258  -2.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.924  -1.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.409  -2.236   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.592  -1.466   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.925  -2.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.925  -3.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.259  -4.546   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.593  -3.776   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.593  -2.236   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.259  -1.466   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.926  -1.466   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.259   0.074   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.259  -6.086   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.077   5.464   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.412   5.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.745   4.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.079   5.464   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.413   4.694   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.412   7.004   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.078  -1.466   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.078  -4.546   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.411  -6.086   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.924  -6.086   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.409  -6.856   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.592  -4.546   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.593  -6.856   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.593  -8.396   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.926  -6.086   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.260  -6.856   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.926  -9.166   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.259  -9.166   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.925  -8.396   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.260  -8.396   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.926  -4.546   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.743  -1.466   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.745   3.154   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.260  -2.236   0.000  0.00  0.00           O+0
HETATM   56  C   CHO     1      11.591  -6.086   0.000  0.00  0.00           C+0
HETATM   57  N   NHAc     2      -5.744   7.004   0.000  0.00  0.00           N+0
HETATM   58  N   NHAc     3       0.924   0.074   0.000  0.00  0.00           N+0
HETATM   59  C   CO2H     4      -7.079   0.844   0.000  0.00  0.00           C+0
HETATM   60  O   CHO     1      12.925  -6.855   0.000  0.00  0.00           O+0
HETATM   61  O   NHAc     2      -3.077   7.004   0.000  0.00  0.00           O+0
HETATM   62  C   NHAc     2      -4.410   7.774   0.000  0.00  0.00           C+0
HETATM   63  C   NHAc     2      -4.410   9.314   0.000  0.00  0.00           C+0
HETATM   64  O   NHAc     3      -1.743   0.074   0.000  0.00  0.00           O+0
HETATM   65  C   NHAc     3      -0.410   0.844   0.000  0.00  0.00           C+0
HETATM   66  C   NHAc     3      -0.410   2.384   0.000  0.00  0.00           C+0
HETATM   67  O   CO2H     4      -8.599   0.601   0.000  0.00  0.00           O+0
HETATM   68  O   CO2H     4      -6.108  -0.351   0.000  0.00  0.00           O+0
CONECT    1    2    6   33                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7   59                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    1   57                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   16   53                                                  
CONECT   22   19   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23   30                                                  
CONECT   29   27   55                                                       
CONECT   30   28                                                            
CONECT   31   25   44                                                       
CONECT   32    5                                                            
CONECT   33    1   34   37                                                  
CONECT   34   33   35   54                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   17   42                                                       
CONECT   42   41                                                            
CONECT   43   24                                                            
CONECT   44   31   45   46                                                  
CONECT   45   44   48   49                                                  
CONECT   46   44   47   52                                                  
CONECT   47   46   51   56                                                  
CONECT   48   45                                                            
CONECT   49   45   50                                                       
CONECT   50   49                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   21                                                            
CONECT   54   34                                                            
CONECT   55   29                                                            
CONECT   56   47   60                                                       
CONECT   57    6   62                                                       
CONECT   58   20   65                                                       
CONECT   59    3   67   68                                                  
CONECT   60   56                                                            
CONECT   61   62                                                            
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   65                                                            
CONECT   65   58   64   66                                                  
CONECT   66   65                                                            
CONECT   67   59                                                            
CONECT   68   59                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END
Download

3D PDB for HMDB0006593 (Sialyllacto-N-neotetraose c)

COMPND    HMDB0006593
HETATM    1  C1  UNL     1      -1.569  -3.487   0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.589  -2.029   0.667  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.288  -1.937   1.863  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.938  -1.098  -0.299  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.275  -0.140  -1.202  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.147   1.020  -0.828  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.388   0.811  -1.318  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.472   0.952  -0.496  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.513   1.693  -1.217  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.881   2.625  -2.082  1.00  0.00           O  
HETATM   11  C7  UNL     1      -7.477   0.926  -2.058  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.957   0.850  -3.466  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.767   0.086  -3.423  1.00  0.00           O  
HETATM   14  O5  UNL     1      -7.690  -0.398  -1.646  1.00  0.00           O  
HETATM   15  C9  UNL     1      -7.514  -0.354  -0.237  1.00  0.00           C  
HETATM   16  O6  UNL     1      -8.121  -1.379   0.435  1.00  0.00           O  
HETATM   17  C10 UNL     1      -9.282  -0.940   1.118  1.00  0.00           C  
HETATM   18  C11 UNL     1      -8.881  -0.890   2.598  1.00  0.00           C  
HETATM   19  O7  UNL     1      -8.468  -2.100   3.079  1.00  0.00           O  
HETATM   20  C12 UNL     1     -10.037  -0.397   3.448  1.00  0.00           C  
HETATM   21  O8  UNL     1     -10.526   0.834   3.044  1.00  0.00           O  
HETATM   22  C13 UNL     1     -10.340  -1.953   0.883  1.00  0.00           C  
HETATM   23  O9  UNL     1      -9.938  -3.195   1.475  1.00  0.00           O  
HETATM   24  C14 UNL     1     -10.384  -2.300  -0.615  1.00  0.00           C  
HETATM   25  O10 UNL     1     -11.298  -3.377  -0.773  1.00  0.00           O  
HETATM   26  C15 UNL     1     -10.967  -1.183  -1.415  1.00  0.00           C  
HETATM   27  O11 UNL     1     -12.014  -1.278  -2.032  1.00  0.00           O  
HETATM   28  C16 UNL     1      -6.040  -0.404  -0.055  1.00  0.00           C  
HETATM   29  O12 UNL     1      -5.789  -0.644   1.298  1.00  0.00           O  
HETATM   30  O13 UNL     1      -2.535   2.243  -1.173  1.00  0.00           O  
HETATM   31  C17 UNL     1      -1.293   2.350  -0.583  1.00  0.00           C  
HETATM   32  C18 UNL     1      -0.649   3.701  -0.716  1.00  0.00           C  
HETATM   33  O14 UNL     1      -0.452   4.069  -2.048  1.00  0.00           O  
HETATM   34  C19 UNL     1      -0.309   1.277  -0.967  1.00  0.00           C  
HETATM   35  O15 UNL     1       0.098   0.494   0.069  1.00  0.00           O  
HETATM   36  C20 UNL     1       1.448   0.518   0.408  1.00  0.00           C  
HETATM   37  O16 UNL     1       2.075  -0.667   0.049  1.00  0.00           O  
HETATM   38  C21 UNL     1       3.303  -0.866   0.602  1.00  0.00           C  
HETATM   39  C22 UNL     1       4.323   0.181   0.173  1.00  0.00           C  
HETATM   40  O17 UNL     1       5.553   0.004   0.762  1.00  0.00           O  
HETATM   41  C23 UNL     1       6.537   0.908   0.312  1.00  0.00           C  
HETATM   42  C24 UNL     1       6.246   2.315   0.635  1.00  0.00           C  
HETATM   43  O18 UNL     1       5.304   2.646   1.358  1.00  0.00           O  
HETATM   44  O19 UNL     1       7.077   3.343   0.098  1.00  0.00           O  
HETATM   45  C25 UNL     1       6.604   0.748  -1.165  1.00  0.00           C  
HETATM   46  C26 UNL     1       7.916   1.177  -1.713  1.00  0.00           C  
HETATM   47  O20 UNL     1       7.987   0.740  -3.059  1.00  0.00           O  
HETATM   48  C27 UNL     1       9.094   0.669  -0.908  1.00  0.00           C  
HETATM   49  N2  UNL     1      10.010   1.775  -0.590  1.00  0.00           N  
HETATM   50  C28 UNL     1      11.297   1.790  -1.148  1.00  0.00           C  
HETATM   51  C29 UNL     1      12.270   2.904  -0.860  1.00  0.00           C  
HETATM   52  O21 UNL     1      11.647   0.856  -1.910  1.00  0.00           O  
HETATM   53  C30 UNL     1       8.693  -0.043   0.329  1.00  0.00           C  
HETATM   54  C31 UNL     1       8.431  -1.531   0.220  1.00  0.00           C  
HETATM   55  O22 UNL     1       8.322  -1.927   1.613  1.00  0.00           O  
HETATM   56  C32 UNL     1       9.666  -2.303  -0.219  1.00  0.00           C  
HETATM   57  O23 UNL     1       9.894  -2.119  -1.553  1.00  0.00           O  
HETATM   58  C33 UNL     1       9.459  -3.792   0.034  1.00  0.00           C  
HETATM   59  O24 UNL     1       9.224  -4.026   1.386  1.00  0.00           O  
HETATM   60  O25 UNL     1       7.666   0.563   1.018  1.00  0.00           O  
HETATM   61  C34 UNL     1       3.252  -0.908   2.116  1.00  0.00           C  
HETATM   62  O26 UNL     1       2.809  -2.168   2.575  1.00  0.00           O  
HETATM   63  C35 UNL     1       2.438   0.191   2.685  1.00  0.00           C  
HETATM   64  O27 UNL     1       1.666  -0.396   3.730  1.00  0.00           O  
HETATM   65  C36 UNL     1       1.576   0.988   1.793  1.00  0.00           C  
HETATM   66  O28 UNL     1       1.885   2.362   1.897  1.00  0.00           O  
HETATM   67  C37 UNL     1      -1.023   0.367  -1.945  1.00  0.00           C  
HETATM   68  O29 UNL     1      -1.332   0.978  -3.125  1.00  0.00           O  
HETATM   69  H1  UNL     1      -1.833  -4.160   0.994  1.00  0.00           H  
HETATM   70  H2  UNL     1      -0.550  -3.714  -0.168  1.00  0.00           H  
HETATM   71  H3  UNL     1      -2.343  -3.607  -0.619  1.00  0.00           H  
HETATM   72  H4  UNL     1      -1.896  -0.142   0.681  1.00  0.00           H  
HETATM   73  H5  UNL     1      -2.832  -0.669  -2.080  1.00  0.00           H  
HETATM   74  H6  UNL     1      -3.182   1.110   0.268  1.00  0.00           H  
HETATM   75  H7  UNL     1      -5.177   1.462   0.471  1.00  0.00           H  
HETATM   76  H8  UNL     1      -7.095   2.336  -0.505  1.00  0.00           H  
HETATM   77  H9  UNL     1      -5.018   2.259  -2.410  1.00  0.00           H  
HETATM   78  H10 UNL     1      -8.469   1.453  -2.091  1.00  0.00           H  
HETATM   79  H11 UNL     1      -7.639   0.266  -4.129  1.00  0.00           H  
HETATM   80  H12 UNL     1      -6.742   1.855  -3.886  1.00  0.00           H  
HETATM   81  H13 UNL     1      -5.934  -0.751  -2.933  1.00  0.00           H  
HETATM   82  H14 UNL     1      -7.985   0.613   0.099  1.00  0.00           H  
HETATM   83  H15 UNL     1      -9.484   0.079   0.782  1.00  0.00           H  
HETATM   84  H16 UNL     1      -8.068  -0.151   2.675  1.00  0.00           H  
HETATM   85  H17 UNL     1      -7.662  -2.019   3.646  1.00  0.00           H  
HETATM   86  H18 UNL     1      -9.627  -0.233   4.479  1.00  0.00           H  
HETATM   87  H19 UNL     1     -10.833  -1.157   3.590  1.00  0.00           H  
HETATM   88  H20 UNL     1      -9.914   1.228   2.377  1.00  0.00           H  
HETATM   89  H21 UNL     1     -11.349  -1.729   1.193  1.00  0.00           H  
HETATM   90  H22 UNL     1      -9.000  -3.421   1.175  1.00  0.00           H  
HETATM   91  H23 UNL     1      -9.381  -2.582  -0.984  1.00  0.00           H  
HETATM   92  H24 UNL     1     -10.955  -4.084  -0.170  1.00  0.00           H  
HETATM   93  H25 UNL     1     -10.450  -0.224  -1.467  1.00  0.00           H  
HETATM   94  H26 UNL     1      -5.569  -1.183  -0.643  1.00  0.00           H  
HETATM   95  H27 UNL     1      -4.866  -0.265   1.474  1.00  0.00           H  
HETATM   96  H28 UNL     1      -1.484   2.184   0.512  1.00  0.00           H  
HETATM   97  H29 UNL     1      -1.268   4.502  -0.246  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.310   3.730  -0.149  1.00  0.00           H  
HETATM   99  H31 UNL     1       0.222   4.815  -2.029  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.553   1.781  -1.433  1.00  0.00           H  
HETATM  101  H33 UNL     1       1.912   1.283  -0.288  1.00  0.00           H  
HETATM  102  H34 UNL     1       3.692  -1.845   0.257  1.00  0.00           H  
HETATM  103  H35 UNL     1       3.889   1.135   0.620  1.00  0.00           H  
HETATM  104  H36 UNL     1       4.301   0.349  -0.898  1.00  0.00           H  
HETATM  105  H37 UNL     1       6.588   3.968  -0.555  1.00  0.00           H  
HETATM  106  H38 UNL     1       6.242  -0.245  -1.511  1.00  0.00           H  
HETATM  107  H39 UNL     1       5.827   1.468  -1.586  1.00  0.00           H  
HETATM  108  H40 UNL     1       8.013   2.287  -1.770  1.00  0.00           H  
HETATM  109  H41 UNL     1       7.371  -0.065  -3.108  1.00  0.00           H  
HETATM  110  H42 UNL     1       9.652   0.003  -1.578  1.00  0.00           H  
HETATM  111  H43 UNL     1       9.660   2.510   0.052  1.00  0.00           H  
HETATM  112  H44 UNL     1      13.325   2.561  -0.917  1.00  0.00           H  
HETATM  113  H45 UNL     1      12.139   3.734  -1.567  1.00  0.00           H  
HETATM  114  H46 UNL     1      12.088   3.234   0.175  1.00  0.00           H  
HETATM  115  H47 UNL     1       9.592   0.045   1.025  1.00  0.00           H  
HETATM  116  H48 UNL     1       7.524  -1.821  -0.272  1.00  0.00           H  
HETATM  117  H49 UNL     1       7.643  -1.348   2.061  1.00  0.00           H  
HETATM  118  H50 UNL     1      10.548  -2.012   0.413  1.00  0.00           H  
HETATM  119  H51 UNL     1      10.827  -2.350  -1.791  1.00  0.00           H  
HETATM  120  H52 UNL     1      10.333  -4.338  -0.316  1.00  0.00           H  
HETATM  121  H53 UNL     1       8.549  -4.160  -0.492  1.00  0.00           H  
HETATM  122  H54 UNL     1       9.935  -3.642   1.942  1.00  0.00           H  
HETATM  123  H55 UNL     1       4.290  -0.822   2.474  1.00  0.00           H  
HETATM  124  H56 UNL     1       2.772  -2.844   1.861  1.00  0.00           H  
HETATM  125  H57 UNL     1       3.114   0.904   3.271  1.00  0.00           H  
HETATM  126  H58 UNL     1       0.988  -1.004   3.347  1.00  0.00           H  
HETATM  127  H59 UNL     1       0.517   0.943   2.241  1.00  0.00           H  
HETATM  128  H60 UNL     1       1.036   2.864   1.961  1.00  0.00           H  
HETATM  129  H61 UNL     1      -0.386  -0.514  -2.113  1.00  0.00           H  
HETATM  130  H62 UNL     1      -1.085   0.415  -3.926  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    3    4
CONECT    4    5   72
CONECT    5    6   67   73
CONECT    6    7   30   74
CONECT    7    8
CONECT    8    9   28   75
CONECT    9   10   11   76
CONECT   10   77
CONECT   11   12   14   78
CONECT   12   13   79   80
CONECT   13   81
CONECT   14   15
CONECT   15   16   28   82
CONECT   16   17
CONECT   17   18   22   83
CONECT   18   19   20   84
CONECT   19   85
CONECT   20   21   86   87
CONECT   21   88
CONECT   22   23   24   89
CONECT   23   90
CONECT   24   25   26   91
CONECT   25   92
CONECT   26   27   27   93
CONECT   28   29   94
CONECT   29   95
CONECT   30   31
CONECT   31   32   34   96
CONECT   32   33   97   98
CONECT   33   99
CONECT   34   35   67  100
CONECT   35   36
CONECT   36   37   65  101
CONECT   37   38
CONECT   38   39   61  102
CONECT   39   40  103  104
CONECT   40   41
CONECT   41   42   45   60
CONECT   42   43   43   44
CONECT   44  105
CONECT   45   46  106  107
CONECT   46   47   48  108
CONECT   47  109
CONECT   48   49   53  110
CONECT   49   50  111
CONECT   50   51   52   52
CONECT   51  112  113  114
CONECT   53   54   60  115
CONECT   54   55   56  116
CONECT   55  117
CONECT   56   57   58  118
CONECT   57  119
CONECT   58   59  120  121
CONECT   59  122
CONECT   61   62   63  123
CONECT   62  124
CONECT   63   64   65  125
CONECT   64  126
CONECT   65   66  127
CONECT   66  128
CONECT   67   68  129
CONECT   68  130
END
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SMILES for HMDB0006593 (Sialyllacto-N-neotetraose c)

CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O
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INCHI for HMDB0006593 (Sialyllacto-N-neotetraose c)

InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18?,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
LS-Tetrasaccharide cHMDB
LSTCHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-delta-glucoseHMDB
SLNT-cHMDB
(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC37H62N2O29
Average Molecular Weight998.8842
Monoisotopic Molecular Weight998.343824032
IUPAC Name(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number64003-55-0
SMILES
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O
InChI Identifier
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18?,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1
InChI KeySXMGGNXBTZBGLU-IBUUTZGMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility62.6 g/LALOGPS
logP-3.2ALOGPS
logP-12ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area510.09 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity205.96 m³·mol⁻¹ChemAxon
Polarizability94.04 ųChemAxon
Number of Rings4ChemAxon
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]+287.19730932474
DeepCCS[M-H]-285.48230932474
DeepCCS[M-2H]-319.60630932474
DeepCCS[M+Na]+293.35430932474
AllCCS[M+H]+280.232859911
AllCCS[M+H-H2O]+280.832859911
AllCCS[M+NH4]+279.532859911
AllCCS[M+Na]+279.332859911
AllCCS[M-H]-311.732859911
AllCCS[M+Na-2H]-316.632859911
AllCCS[M+HCOO]-322.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 10V, Positive-QTOFsplash10-01q9-0400040009-67dd67eda04977a96ef82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 20V, Positive-QTOFsplash10-01sl-4903063104-47887538c3880ad579802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 40V, Positive-QTOFsplash10-08gi-8932240003-1701bae6c829e036f2932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 10V, Negative-QTOFsplash10-0203-4629130007-71827ae78e1094ab35e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 20V, Negative-QTOFsplash10-004r-9622220306-e8aa42cc4ca2146a9e892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 40V, Negative-QTOFsplash10-0bvi-9734300000-609eb0e286083d90a1d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 10V, Negative-QTOFsplash10-006t-7100000029-db42f49a9e486a61b3472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 20V, Negative-QTOFsplash10-056s-4160401089-b290fe1b6dbca676e1322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 40V, Negative-QTOFsplash10-0a4i-9000000001-0d871c83b17a07c8a8482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 10V, Positive-QTOFsplash10-0j59-0200011059-ff65ac79c275960b2f4f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 20V, Positive-QTOFsplash10-03ea-7504051019-75718b8a0efe28b75c462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyllacto-N-neotetraose c 40V, Positive-QTOFsplash10-0fi0-6925030000-d935d2f834b8fc5521092021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breast Milk
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected and Quantified170.7015256 +/- 7.5634623 uMAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023990
KNApSAcK IDNot Available
Chemspider ID58145732
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477861
PDB IDNot Available
ChEBI ID89905
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMurakami, Tatsuya; Suzawa, Toshiyuki; Yamazaki, Motoo; Sato, Mitsuo; Endo, Tetsuo; Koizumi, Satoshi; Imada, Teruyoshi. Screening of compounds with specific site affinity, probes for the process, and use of oligosaccharides for drug delivery, diagnostic agents, and pharmaceuticals. Jpn. Kokai Tokkyo Koho (2004), 25 pp. CODEN: JKXXAF JP 2004138397 A 20040513 CAN 140:386061 AN 2004:391539
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shen Z, Warren CD, Newburg DS: High-performance capillary electrophoresis of sialylated oligosaccharides of human milk. Anal Biochem. 2000 Mar 1;279(1):37-45. [PubMed:10683228 ]
  2. Shen Z, Warren CD, Newburg DS: Resolution of structural isomers of sialylated oligosaccharides by capillary electrophoresis. J Chromatogr A. 2001 Jul 6;921(2):315-21. [PubMed:11471815 ]