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Showing metabocard for Disialosyl galactosyl globoside (HMDB0006588)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-24 15:59:23 UTC
Update Date2021-09-14 15:18:07 UTC
HMDB IDHMDB0006588
Secondary Accession Numbers
  • HMDB06588
Metabolite Identification
Common NameDisialosyl galactosyl globoside
DescriptionDisialylgalactosylgloboside is a renal cell carcinoma (RCC)-associated antigen which mediates adhesion of RCC TOS-1 cells to certain lung tissue target cells. This adhesion process may initiate preferential lung metastasis of RCC (PMID: 10675485 ). Biosynthesis of disialylgalactosylgloboside (DSGG) is mediated by sialyltransferases from MSGG (monosialylgalactosylgloboside) (PMID: 17123352 ). Antidisialosyl antibodies have been found in some patients with chronic idiopathic ataxic neuropathy (CIAN) (PMID: 12420092 ). Globosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Globosides are cerebrosides that contain additional carbohydrates, predominantly galactose, glucose or GalNAc. Lactosyl ceramide is a globoside found in erythrocyte plasma membranes. Globotriaosylceramide (also called ceramide trihexoside) contains glucose and two moles of galactose and accumulates, primarily in the kidneys, of patients suffering from Fabry disease.
Structure
Data?1582752393
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006588 (Disialosyl galactosyl globoside)


  Mrv0541 02231220442D          

 68 70  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0006588 (Disialosyl galactosyl globoside)

HMDB0006588
     RDKit          3D
Disialosyl galactosyl globoside
125127  0  0  0  0  0  0  0  0999 V2000
   -0.1913    5.7641   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    4.5186   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    4.1098   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    3.7900   -2.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    2.5851   -3.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1723    2.5414   -4.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    3.4700   -5.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    1.3044   -2.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1258    0.2415   -3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -0.4698   -2.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1159   -2.3187   -1.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5012   -3.6108   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0776   -0.1054    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428   -0.9347    0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6179    1.6570   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094    2.6273    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    1.9290   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    0.4001    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904    1.8202    3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    3.2298    5.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    1.5479    5.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    2.1179    5.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727    0.3092    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5738   -0.3349    3.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -2.2342    3.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5207   -1.3786    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5246   -3.0145    4.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4810   -2.7262    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4376   -3.7287    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -4.6854    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -1.3603   -3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    0.5026   -3.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.1285   -2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.2894   -4.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    1.3928   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    3.1927   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.8772   -3.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.3494   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    0.5533   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -1.5340   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.4033   -2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288   -1.9654   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -3.9288   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.1517    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162   -2.6171    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -4.7754    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783   -3.5230    3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -3.6574    4.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922   -0.2565   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654    0.9069    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    2.6587    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767   -0.8958    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313    0.3902    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845    0.8978    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   -0.5400    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641   -1.8434    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  2  0
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 23 24  1  0
 24 25  1  0
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 27 28  1  0
 28 29  1  0
 28 30  2  0
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 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 31 38  1  0
 17 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 47 46  1  1
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
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 56 57  1  0
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 62 63  1  0
 62 64  1  0
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  1 67  1  0
  1 68  1  0
  1 69  1  0
  4 70  1  0
  5 71  1  1
  6 72  1  0
  8 73  1  1
 10 74  1  1
 12 75  1  1
 13 76  1  0
 13 77  1  0
 14 78  1  0
 15 79  1  1
 16 80  1  0
 17 81  1  1
 22 82  1  0
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 23 84  1  0
 24 85  1  1
 25 86  1  0
 26 87  1  6
 27 88  1  0
 29 89  1  0
 29 90  1  0
 29 91  1  0
 31 92  1  6
 32 93  1  1
 33 94  1  0
 34 95  1  6
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 39100  1  6
 40101  1  0
 41102  1  1
 42103  1  0
 43104  1  1
 44105  1  0
 45106  1  0
 45107  1  0
 50108  1  0
 51109  1  0
 51110  1  0
 52111  1  6
 53112  1  0
 54113  1  1
 55114  1  0
 57115  1  0
 57116  1  0
 57117  1  0
 59118  1  6
 60119  1  1
 61120  1  0
 62121  1  1
 63122  1  0
 64123  1  0
 64124  1  0
 65125  1  0
M  END
Download

3D SDF for HMDB0006588 (Disialosyl galactosyl globoside)


  Mrv0541 02231220442D          

 68 70  0  0  1  0            999 V2000
   15.1809  -11.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3080  -10.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4513   -9.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4842   -6.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3243  -13.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7369  -11.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3080   -9.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3091   -7.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4665  -13.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7216   -4.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7520  -11.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0717   -4.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2230  -10.7315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8955  -11.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8955  -13.0197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1809  -12.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6099  -12.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0224  -10.2428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6099  -11.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7369  -10.6553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0224   -9.4178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.4513  -10.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7369   -9.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4842   -5.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0717   -6.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3091   -5.5138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3091   -6.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7216   -6.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7520  -12.6072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4830  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2467   -6.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8803  -10.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7369   -8.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8803   -9.4178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5948   -9.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8342   -5.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4106  -10.8748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5948   -8.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0375  -13.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6099  -14.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0237   -7.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0092   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4842   -4.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6099  -15.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1285  -11.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0717   -3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7533  -11.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5658  -11.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6094  -12.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7417   -6.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
 31  2  1  6  0  0  0
 35  2  1  1  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 43  1  0  0  0  0
  4 45  1  0  0  0  0
 40  5  1  1  0  0  0
 50  5  1  1  0  0  0
 34  6  1  6  0  0  0
 37  7  1  6  0  0  0
 38  8  1  1  0  0  0
 45  9  1  1  0  0  0
  9 56  1  0  0  0  0
 39 10  1  6  0  0  0
 44 11  1  1  0  0  0
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 13 48  1  0  0  0  0
 49 14  1  6  0  0  0
 15 48  2  0  0  0  0
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 32 28  1  1  0  0  0
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 55 30  1  1  0  0  0
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 32 34  1  0  0  0  0
 33 39  1  0  0  0  0
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 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 37 40  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 59  1  0  0  0  0
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 49 54  1  0  0  0  0
 50 52  1  0  0  0  0
 50 55  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 60  1  0  0  0  0
 55 63  1  0  0  0  0
 58 62  1  0  0  0  0
 61 64  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006588

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)[C@@H](NC(C)=O)C=O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1

> <INCHI_KEY>
SKJCZIMWAATHMG-CZYIXMLQSA-N

> <FORMULA>
C36H59N3O27

> <MOLECULAR_WEIGHT>
965.8576

> <EXACT_MASS>
965.333593697

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
90.52737606672908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-10.431699295666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.20080319779832

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5984396235431393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6558033954201417

> <JCHEM_POLAR_SURFACE_AREA>
497.3399999999999

> <JCHEM_REFRACTIVITY>
201.40279999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006588 (Disialosyl galactosyl globoside)

HMDB0006588
     RDKit          3D
Disialosyl galactosyl globoside
125127  0  0  0  0  0  0  0  0999 V2000
   -0.1913    5.7641   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    4.5186   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    4.1098   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    3.7900   -2.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    2.5851   -3.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1723    2.5414   -4.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    3.4700   -5.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    1.3044   -2.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1258    0.2415   -3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -0.4698   -2.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4891   -1.8282   -2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -2.3187   -1.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5012   -3.6108   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -4.0422    0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -2.4070   -1.2361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9908   -3.0934   -2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -0.9438   -1.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4101   -0.8625   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -0.2415   -0.7122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6259   -0.6101   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -1.3173   -2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7063   -0.1489   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    1.2219   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    1.8254    0.6291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3309    2.4631    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    0.8490    1.7576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2986    1.4592    3.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    1.5811    3.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    2.2062    5.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    1.1594    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825   -0.2077    1.6070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4274   -1.0698    2.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2068   -1.6608    3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -1.9824    2.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6664   -2.5411    4.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -3.1077    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856   -3.8472    2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521   -0.9321    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.5100   -2.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8316    0.6490   -3.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    1.0331   -2.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3717    1.0891   -4.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    1.5813   -1.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4345    2.8767   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    0.6918   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    0.9614   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    0.2971   -1.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2110    0.8588   -2.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    1.7919   -2.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    0.3678   -2.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -1.1589   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -2.0146   -0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8294   -3.3269   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.3825    0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1645   -2.2922    1.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -2.8015    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -3.7623    3.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -2.4716    3.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272   -0.0699    0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6788    0.6849    1.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1120    1.9404    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668    0.0566    2.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2919    0.9541    3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   -0.1054    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428   -0.9347    0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    0.7354   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    5.9536   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    5.6730   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4786    4.1629   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006588 (Disialosyl galactosyl globoside)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      28.338 -21.994   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.442 -19.890   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.442 -17.580   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      38.237 -12.960   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.776 -19.890   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.339 -24.303   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      33.109 -21.430   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.442 -16.810   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      39.777 -14.500   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.004 -25.843   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      40.547  -8.959   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.670 -21.994   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      27.362 -19.890   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      35.157 -12.960   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.672 -18.556   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      31.775 -14.500   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      35.776 -16.810   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      39.777 -17.580   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      35.157  -8.752   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      23.003 -23.533   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      42.444 -12.960   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.111 -15.270   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      32.339 -25.843   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      32.847  -8.959   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.777  -7.625   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.057 -22.014   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      40.080 -22.659   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      29.672 -25.843   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      37.467  -8.959   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      39.616 -20.032   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      29.672 -21.224   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.672 -24.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.338 -23.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.005 -23.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.775 -19.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.005 -21.994   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.109 -19.890   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.775 -17.580   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.004 -24.303   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.442 -19.120   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.109 -16.810   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.237 -10.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.467 -11.626   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.777 -10.292   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.777 -12.960   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.547 -11.626   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.670 -23.533   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.902 -19.890   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.927 -11.626   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.110 -19.120   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.109 -15.270   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.110 -17.580   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.444 -16.810   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.157 -10.292   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.100 -20.300   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.444 -15.270   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.337 -24.303   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.005 -26.613   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      41.111 -13.730   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.617 -10.292   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.237  -7.625   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.005 -28.154   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.573 -21.747   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      37.467  -6.291   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      40.606 -21.212   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      42.123 -20.944   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0      27.271 -22.918   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      36.851 -12.693   0.000  0.00  0.00           H+0
CONECT    1   31   33                                                       
CONECT    2   31   35                                                       
CONECT    3   40   41                                                       
CONECT    4   43   45                                                       
CONECT    5   40   50                                                       
CONECT    6   34                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   45   56                                                       
CONECT   10   39                                                            
CONECT   11   44                                                            
CONECT   12   47                                                            
CONECT   13   48                                                            
CONECT   14   49                                                            
CONECT   15   48                                                            
CONECT   16   51                                                            
CONECT   17   52                                                            
CONECT   18   53                                                            
CONECT   19   54                                                            
CONECT   20   57                                                            
CONECT   21   59                                                            
CONECT   22   59                                                            
CONECT   23   58                                                            
CONECT   24   60                                                            
CONECT   25   61                                                            
CONECT   26   63                                                            
CONECT   27   65                                                            
CONECT   28   32   58                                                       
CONECT   29   42   61                                                       
CONECT   30   55   65                                                       
CONECT   31    1    2   36   48                                             
CONECT   32   28   33   34                                                  
CONECT   33    1   32   39   67                                             
CONECT   34    6   32   36                                                  
CONECT   35    2   37   38                                                  
CONECT   36   31   34                                                       
CONECT   37    7   35   40                                                  
CONECT   38    8   35   41                                                  
CONECT   39   10   33   47                                                  
CONECT   40    3    5   37                                                  
CONECT   41    3   38   51                                                  
CONECT   42   29   43   44                                                  
CONECT   43    4   42   49   68                                             
CONECT   44   11   42   46                                                  
CONECT   45    4    9   46   59                                             
CONECT   46   44   45                                                       
CONECT   47   12   39   57                                                  
CONECT   48   13   15   31                                                  
CONECT   49   14   43   54                                                  
CONECT   50    5   52   55                                                  
CONECT   51   16   41                                                       
CONECT   52   17   50   53                                                  
CONECT   53   18   52   56                                                  
CONECT   54   19   49   60                                                  
CONECT   55   30   50   63                                                  
CONECT   56    9   53                                                       
CONECT   57   20   47                                                       
CONECT   58   23   28   62                                                  
CONECT   59   21   22   45                                                  
CONECT   60   24   54                                                       
CONECT   61   25   29   64                                                  
CONECT   62   58                                                            
CONECT   63   26   55                                                       
CONECT   64   61                                                            
CONECT   65   27   30   66                                                  
CONECT   66   65                                                            
CONECT   67   33                                                            
CONECT   68   43                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
Download

3D PDB for HMDB0006588 (Disialosyl galactosyl globoside)

COMPND    HMDB0006588
HETATM    1  C1  UNL     1      -0.191   5.764  -1.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.829   4.519  -1.603  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.849   4.110  -0.999  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.346   3.790  -2.704  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.962   2.585  -3.186  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.172   2.541  -4.634  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.833   3.470  -5.333  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.389   1.304  -2.606  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.126   0.241  -3.227  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.871  -0.470  -2.325  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.489  -1.828  -2.218  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.116  -2.319  -1.079  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.501  -3.611  -0.604  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.172  -4.042   0.539  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.617  -2.407  -1.236  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.991  -3.093  -2.376  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.080  -0.944  -1.437  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.410  -0.863  -1.622  1.00  0.00           O  
HETATM   19  C11 UNL     1      -6.209  -0.241  -0.712  1.00  0.00           C  
HETATM   20  C12 UNL     1      -7.626  -0.610  -1.136  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.861  -1.317  -2.129  1.00  0.00           O  
HETATM   22  O9  UNL     1      -8.706  -0.149  -0.398  1.00  0.00           O  
HETATM   23  C13 UNL     1      -6.162   1.222  -0.597  1.00  0.00           C  
HETATM   24  C14 UNL     1      -5.566   1.825   0.629  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.331   2.463   0.399  1.00  0.00           O  
HETATM   26  C15 UNL     1      -5.303   0.849   1.758  1.00  0.00           C  
HETATM   27  N2  UNL     1      -5.299   1.459   3.062  1.00  0.00           N  
HETATM   28  C16 UNL     1      -4.118   1.581   3.818  1.00  0.00           C  
HETATM   29  C17 UNL     1      -4.155   2.206   5.153  1.00  0.00           C  
HETATM   30  O11 UNL     1      -3.039   1.159   3.361  1.00  0.00           O  
HETATM   31  C18 UNL     1      -6.382  -0.208   1.607  1.00  0.00           C  
HETATM   32  C19 UNL     1      -6.427  -1.070   2.835  1.00  0.00           C  
HETATM   33  O12 UNL     1      -5.207  -1.661   3.056  1.00  0.00           O  
HETATM   34  C20 UNL     1      -7.604  -1.982   2.895  1.00  0.00           C  
HETATM   35  O13 UNL     1      -7.666  -2.541   4.179  1.00  0.00           O  
HETATM   36  C21 UNL     1      -7.519  -3.108   1.889  1.00  0.00           C  
HETATM   37  O14 UNL     1      -6.386  -3.847   2.165  1.00  0.00           O  
HETATM   38  O15 UNL     1      -6.052  -0.932   0.494  1.00  0.00           O  
HETATM   39  C22 UNL     1      -3.347  -0.510  -2.677  1.00  0.00           C  
HETATM   40  O16 UNL     1      -3.832   0.649  -3.201  1.00  0.00           O  
HETATM   41  C23 UNL     1       1.038   1.033  -2.882  1.00  0.00           C  
HETATM   42  O17 UNL     1       1.372   1.089  -4.237  1.00  0.00           O  
HETATM   43  C24 UNL     1       2.058   1.581  -1.971  1.00  0.00           C  
HETATM   44  O18 UNL     1       2.435   2.877  -2.073  1.00  0.00           O  
HETATM   45  C25 UNL     1       3.323   0.692  -2.137  1.00  0.00           C  
HETATM   46  O19 UNL     1       4.212   0.961  -1.153  1.00  0.00           O  
HETATM   47  C26 UNL     1       5.429   0.297  -1.170  1.00  0.00           C  
HETATM   48  C27 UNL     1       6.211   0.859  -2.337  1.00  0.00           C  
HETATM   49  O20 UNL     1       5.692   1.792  -2.987  1.00  0.00           O  
HETATM   50  O21 UNL     1       7.463   0.368  -2.690  1.00  0.00           O  
HETATM   51  C28 UNL     1       5.209  -1.159  -1.331  1.00  0.00           C  
HETATM   52  C29 UNL     1       6.239  -2.015  -0.647  1.00  0.00           C  
HETATM   53  O22 UNL     1       5.829  -3.327  -0.530  1.00  0.00           O  
HETATM   54  C30 UNL     1       6.465  -1.383   0.751  1.00  0.00           C  
HETATM   55  N3  UNL     1       7.164  -2.292   1.584  1.00  0.00           N  
HETATM   56  C31 UNL     1       6.556  -2.802   2.761  1.00  0.00           C  
HETATM   57  C32 UNL     1       7.296  -3.762   3.650  1.00  0.00           C  
HETATM   58  O23 UNL     1       5.397  -2.472   3.095  1.00  0.00           O  
HETATM   59  C33 UNL     1       7.127  -0.070   0.441  1.00  0.00           C  
HETATM   60  C34 UNL     1       7.679   0.685   1.594  1.00  0.00           C  
HETATM   61  O24 UNL     1       8.112   1.940   1.092  1.00  0.00           O  
HETATM   62  C35 UNL     1       8.867   0.057   2.233  1.00  0.00           C  
HETATM   63  O25 UNL     1       9.292   0.954   3.294  1.00  0.00           O  
HETATM   64  C36 UNL     1      10.078  -0.105   1.374  1.00  0.00           C  
HETATM   65  O26 UNL     1       9.943  -0.935   0.291  1.00  0.00           O  
HETATM   66  O27 UNL     1       6.090   0.735  -0.066  1.00  0.00           O  
HETATM   67  H1  UNL     1      -0.493   5.954  -0.031  1.00  0.00           H  
HETATM   68  H2  UNL     1       0.930   5.673  -1.122  1.00  0.00           H  
HETATM   69  H3  UNL     1      -0.448   6.603  -1.767  1.00  0.00           H  
HETATM   70  H4  UNL     1       0.479   4.163  -3.198  1.00  0.00           H  
HETATM   71  H5  UNL     1      -2.012   2.617  -2.718  1.00  0.00           H  
HETATM   72  H6  UNL     1      -1.630   1.686  -5.094  1.00  0.00           H  
HETATM   73  H7  UNL     1      -0.608   1.255  -1.534  1.00  0.00           H  
HETATM   74  H8  UNL     1      -1.724  -0.048  -1.312  1.00  0.00           H  
HETATM   75  H9  UNL     1      -1.929  -1.531  -0.287  1.00  0.00           H  
HETATM   76  H10 UNL     1      -0.445  -3.471  -0.374  1.00  0.00           H  
HETATM   77  H11 UNL     1      -1.706  -4.382  -1.375  1.00  0.00           H  
HETATM   78  H12 UNL     1      -2.323  -3.294   1.166  1.00  0.00           H  
HETATM   79  H13 UNL     1      -4.031  -2.810  -0.303  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.927  -2.999  -2.618  1.00  0.00           H  
HETATM   81  H15 UNL     1      -3.652  -0.426  -0.572  1.00  0.00           H  
HETATM   82  H16 UNL     1      -9.613   0.052  -0.829  1.00  0.00           H  
HETATM   83  H17 UNL     1      -7.196   1.686  -0.705  1.00  0.00           H  
HETATM   84  H18 UNL     1      -5.618   1.657  -1.460  1.00  0.00           H  
HETATM   85  H19 UNL     1      -6.209   2.627   1.067  1.00  0.00           H  
HETATM   86  H20 UNL     1      -3.693   1.929  -0.096  1.00  0.00           H  
HETATM   87  H21 UNL     1      -4.325   0.400   1.555  1.00  0.00           H  
HETATM   88  H22 UNL     1      -6.190   1.820   3.455  1.00  0.00           H  
HETATM   89  H23 UNL     1      -3.784   3.230   5.177  1.00  0.00           H  
HETATM   90  H24 UNL     1      -3.564   1.548   5.847  1.00  0.00           H  
HETATM   91  H25 UNL     1      -5.207   2.118   5.543  1.00  0.00           H  
HETATM   92  H26 UNL     1      -7.373   0.309   1.436  1.00  0.00           H  
HETATM   93  H27 UNL     1      -6.574  -0.335   3.696  1.00  0.00           H  
HETATM   94  H28 UNL     1      -5.293  -2.234   3.873  1.00  0.00           H  
HETATM   95  H29 UNL     1      -8.521  -1.379   2.732  1.00  0.00           H  
HETATM   96  H30 UNL     1      -8.525  -3.014   4.244  1.00  0.00           H  
HETATM   97  H31 UNL     1      -7.481  -2.726   0.856  1.00  0.00           H  
HETATM   98  H32 UNL     1      -8.438  -3.729   1.973  1.00  0.00           H  
HETATM   99  H33 UNL     1      -6.372  -4.685   1.627  1.00  0.00           H  
HETATM  100  H34 UNL     1      -3.506  -1.360  -3.416  1.00  0.00           H  
HETATM  101  H35 UNL     1      -4.556   0.503  -3.855  1.00  0.00           H  
HETATM  102  H36 UNL     1       1.118  -0.128  -2.692  1.00  0.00           H  
HETATM  103  H37 UNL     1       1.045   0.289  -4.740  1.00  0.00           H  
HETATM  104  H38 UNL     1       1.752   1.393  -0.894  1.00  0.00           H  
HETATM  105  H39 UNL     1       2.874   3.193  -1.244  1.00  0.00           H  
HETATM  106  H40 UNL     1       3.639   0.877  -3.174  1.00  0.00           H  
HETATM  107  H41 UNL     1       2.883  -0.349  -2.031  1.00  0.00           H  
HETATM  108  H42 UNL     1       7.781   0.553  -3.636  1.00  0.00           H  
HETATM  109  H43 UNL     1       4.215  -1.534  -1.014  1.00  0.00           H  
HETATM  110  H44 UNL     1       5.280  -1.403  -2.428  1.00  0.00           H  
HETATM  111  H45 UNL     1       7.229  -1.965  -1.142  1.00  0.00           H  
HETATM  112  H46 UNL     1       6.458  -3.929  -1.042  1.00  0.00           H  
HETATM  113  H47 UNL     1       5.432  -1.152   1.158  1.00  0.00           H  
HETATM  114  H48 UNL     1       8.116  -2.617   1.343  1.00  0.00           H  
HETATM  115  H49 UNL     1       7.136  -4.775   3.275  1.00  0.00           H  
HETATM  116  H50 UNL     1       8.378  -3.523   3.591  1.00  0.00           H  
HETATM  117  H51 UNL     1       7.008  -3.657   4.710  1.00  0.00           H  
HETATM  118  H52 UNL     1       7.892  -0.256  -0.313  1.00  0.00           H  
HETATM  119  H53 UNL     1       6.865   0.907   2.351  1.00  0.00           H  
HETATM  120  H54 UNL     1       7.486   2.659   1.341  1.00  0.00           H  
HETATM  121  H55 UNL     1       8.677  -0.896   2.763  1.00  0.00           H  
HETATM  122  H56 UNL     1       9.831   0.390   3.900  1.00  0.00           H  
HETATM  123  H57 UNL     1      10.485   0.898   1.098  1.00  0.00           H  
HETATM  124  H58 UNL     1      10.874  -0.540   2.045  1.00  0.00           H  
HETATM  125  H59 UNL     1      10.264  -1.843   0.545  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    3    4
CONECT    4    5   70
CONECT    5    6    8   71
CONECT    6    7    7   72
CONECT    8    9   41   73
CONECT    9   10
CONECT   10   11   39   74
CONECT   11   12
CONECT   12   13   15   75
CONECT   13   14   76   77
CONECT   14   78
CONECT   15   16   17   79
CONECT   16   80
CONECT   17   18   39   81
CONECT   18   19
CONECT   19   20   23   38
CONECT   20   21   21   22
CONECT   22   82
CONECT   23   24   83   84
CONECT   24   25   26   85
CONECT   25   86
CONECT   26   27   31   87
CONECT   27   28   88
CONECT   28   29   30   30
CONECT   29   89   90   91
CONECT   31   32   38   92
CONECT   32   33   34   93
CONECT   33   94
CONECT   34   35   36   95
CONECT   35   96
CONECT   36   37   97   98
CONECT   37   99
CONECT   39   40  100
CONECT   40  101
CONECT   41   42   43  102
CONECT   42  103
CONECT   43   44   45  104
CONECT   44  105
CONECT   45   46  106  107
CONECT   46   47
CONECT   47   48   51   66
CONECT   48   49   49   50
CONECT   50  108
CONECT   51   52  109  110
CONECT   52   53   54  111
CONECT   53  112
CONECT   54   55   59  113
CONECT   55   56  114
CONECT   56   57   58   58
CONECT   57  115  116  117
CONECT   59   60   66  118
CONECT   60   61   62  119
CONECT   61  120
CONECT   62   63   64  121
CONECT   63  122
CONECT   64   65  123  124
CONECT   65  125
END
Download

SMILES for HMDB0006588 (Disialosyl galactosyl globoside)

[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)[C@@H](NC(C)=O)C=O)C(O)=O)[C@H](O)[C@H](O)CO
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INCHI for HMDB0006588 (Disialosyl galactosyl globoside)

InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1
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Synonyms
ValueSource
DisialosylgalactosylglobosideHMDB
DSGGHMDB
Neuacalpha2-3galbeta1-3(neuacalpha2-6)galnacHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-galactoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-delta-galactoseHMDB
DisialylgalactosylglobosideMeSH, HMDB
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroxy-5-[(1-hydroxyethylidene)amino]-6-oxohexyl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Disialosyl galactosyl globosideMeSH
Chemical FormulaC36H59N3O27
Average Molecular Weight965.8576
Monoisotopic Molecular Weight965.333593697
IUPAC Name(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-2,3-dihydroxy-6-oxohexyl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-2,3-dihydroxy-6-oxohexyl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number71764-07-3
SMILES
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)[C@@H](NC(C)=O)C=O)C(O)=O)[C@H](O)[C@H](O)CO
InChI Identifier
InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1
InChI KeySKJCZIMWAATHMG-CZYIXMLQSA-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
  • N-acylneuraminic acid
  • Neuraminic acid
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • O-glycosyl compound
  • Glycosyl compound
  • Ketal
  • Amino saccharide
  • Pyran
  • Dicarboxylic acid or derivatives
  • Oxane
  • Monosaccharide
  • Fatty acyl
  • Acetamide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aldehyde
  • Organic nitrogen compound
  • Primary alcohol
  • Organopnictogen 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 Solubility34.4 g/LALOGPS
logP-2.5ALOGPS
logP-10ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.6ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area497.34 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity201.4 m³·mol⁻¹ChemAxon
Polarizability90.53 ųChemAxon
Number of Rings3ChemAxon
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]+271.84330932474
DeepCCS[M-H]-270.17830932474
DeepCCS[M-2H]-304.20930932474
DeepCCS[M+Na]+278.030932474
AllCCS[M+H]+277.732859911
AllCCS[M+H-H2O]+278.332859911
AllCCS[M+NH4]+277.232859911
AllCCS[M+Na]+277.032859911
AllCCS[M-H]-307.832859911
AllCCS[M+Na-2H]-312.432859911
AllCCS[M+HCOO]-317.632859911

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, 2022.2.56 minutes32390414
Predicted by Siyang on May 30, 202215.0523 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.89 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid683.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1150.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid256.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid224.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid113.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid462.8 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 Acid393.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1187.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid892.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid152.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1537.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid548.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate657.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA698.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water940.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 10V, Positive-QTOFsplash10-052b-0000213009-b5afc95a9679009dfda22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 20V, Positive-QTOFsplash10-0a59-2114119001-63997878e38b8b3b3d012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 40V, Positive-QTOFsplash10-03di-7189436001-dfe5ac83e6e05b29f69f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 10V, Negative-QTOFsplash10-059w-1611010109-d42a43930e46c88385312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 20V, Negative-QTOFsplash10-0a4i-6549111113-2e571a92e098b86503552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 40V, Negative-QTOFsplash10-0a4i-7359121100-6c9aa0b6e112328fd50c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 10V, Positive-QTOFsplash10-014i-0000112009-acd1278d76e2cc2fd17a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 20V, Positive-QTOFsplash10-0fmj-2551905328-68cf4bab4557987c3d4a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 40V, Positive-QTOFsplash10-069r-9630400122-5157de188ab207e611992021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 10V, Negative-QTOFsplash10-08mr-9051000045-d1d82c4a04bb936939322021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 20V, Negative-QTOFsplash10-053r-5090000053-10f39d35d81f67abec312021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialosyl galactosyl globoside 40V, Negative-QTOFsplash10-0pdi-8791211231-90f6bc39ee21fec166462021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023988
KNApSAcK IDNot Available
Chemspider ID112280
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound126334
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. Senda M, Ito A, Tsuchida A, Hagiwara T, Kaneda T, Nakamura Y, Kasama K, Kiso M, Yoshikawa K, Katagiri Y, Ono Y, Ogiso M, Urano T, Furukawa K, Oshima S, Furukawa K: Identification and expression of a sialyltransferase responsible for the synthesis of disialylgalactosylgloboside in normal and malignant kidney cells: downregulation of ST6GalNAc VI in renal cancers. Biochem J. 2007 Mar 15;402(3):459-70. [PubMed:17123352 ]
  2. Satoh M, Nejad FM, Ohtani H, Ito A, Ohyama C, Saito S, Orikasa S, Hakomori S: Association of renal cell carcinoma antigen, disialylgalactosylgloboside, with c-Src and Rho A in clustered domains at the surface membrane. Int J Oncol. 2000 Mar;16(3):529-36. [PubMed:10675485 ]
  3. Serrano-Munuera C, Rojas-Garcia R, Gallardo E, De Luna N, Buenaventura I, Ferrero M, Garcia T, Garcia-Merino JA, Gonzalez-Rodriguez C, Guerriero A, Marco M, Marquez C, Grau JM, Graus F, Illa I: Antidisialosyl antibodies in chronic idiopathic ataxic neuropathy. J Neurol. 2002 Nov;249(11):1525-8. [PubMed:12420092 ]

Enzymes

Enzyme Details
1. Alpha-N-acetylgalactosaminide alpha-2,6-sialyltransferase 6
General function:
Involved in sialyltransferase activity
Specific function:
Alpha-2,6-sialyltransferase involved in the synthesis of alpha-series gangliosides. Has activity toward GD1a, GT1b and GM1b. Has no activity toward glycoproteins. Responsible for the biosynthesis of DSGG (disialylgalactosylgloboside) from MSGG (monosialylgalactosylgloboside) in normal and malignant kidney. Participates in the synthesis of disialyl Lewis a (Le(a)), a representative tumor-associated antigen in cancers of the pancreas and colon, in colon tissues
Gene Name:
ST6GALNAC6
Uniprot ID:
Q969X2
Molecular weight:
38067.3