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Showing metabocard for 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) (HMDB0012319)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (62) Show 62 proteinsXML
enzymes (62) Show 62 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-30 10:22:48 UTC
Update Date2022-03-07 02:51:22 UTC
HMDB IDHMDB0012319
Secondary Accession Numbers
  • HMDB12319
Metabolite Identification
Common Name3-O-Sulfogalactosylceramide (d18:1/26:1(17Z))
Description3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS).
Structure
Data?1582753041
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))


  Mrv0541 02241203562D          

 65 65  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))

HMDB0012319
     RDKit          3D
3-O-Sulfogalactosylceramide (d18:1/26:1(17Z))
158158  0  0  0  0  0  0  0  0999 V2000
    0.0184   -5.7813   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -6.2160   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))


  Mrv0541 02241203562D          

 65 65  0  0  1  0            999 V2000
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 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 56  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012319

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@](O)([H])[C@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b18-17-,39-37+/t43-,44+,45+,47-,48?,49?,50+/m0/s1

> <INCHI_KEY>
PUKCSTQGOYUVRY-NJAKTLKSSA-N

> <FORMULA>
C50H95NO11S

> <MOLECULAR_WEIGHT>
918.354

> <EXACT_MASS>
917.662583577

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
113.65415869816123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,5S,6R)-2-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
11.180720748383688

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292226

> <JCHEM_PKA_STRONGEST_BASIC>
0.02524203968731853

> <JCHEM_POLAR_SURFACE_AREA>
192.08

> <JCHEM_REFRACTIVITY>
255.30740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5S,6R)-2-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))

HMDB0012319
     RDKit          3D
3-O-Sulfogalactosylceramide (d18:1/26:1(17Z))
158158  0  0  0  0  0  0  0  0999 V2000
    0.0184   -5.7813   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -6.2160   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -5.6266   -3.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -4.1043   -3.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -3.6401   -4.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -2.1148   -4.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -1.8269   -6.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -0.3784   -6.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    0.3214   -5.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    1.4417   -4.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    2.1184   -5.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    2.4498   -4.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    3.3734   -3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    3.0477   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    2.2046   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.8902   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5624   -0.7988   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.0580   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.5691   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -1.0913    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -2.1551    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -2.7158    2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -3.7819    3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -3.6203    3.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -3.2996    2.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -3.3512    1.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -2.8723    3.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -2.5056    2.7027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9201   -3.5224    2.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -3.4752    2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -3.6957    0.9031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6051   -2.6732    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.8427   -1.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2450   -0.5100   -1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4982   -3.6956   -1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -5.2769   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -6.1332   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -7.5178   -1.8843 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6277   -8.5606   -1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -7.3352   -3.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509   -8.1074   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -4.9850    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732   -6.0149    1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.1199    3.1585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7019   -1.1499    4.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -0.2961    2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    0.6398    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    1.4531    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    2.9261    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.5445    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    3.2790    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    3.9158    2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    5.4185    2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    5.7920    2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    7.2343    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    7.4684    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    7.0842    2.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    7.2588    2.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    8.6316    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    8.6150    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -6.4671   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -4.7655   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -5.7888   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -7.3315   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -6.0023   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -5.9595   -3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -5.9429   -4.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -3.7842   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -3.7245   -2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1381   -1.7460   -4.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4663   -2.3371   -7.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8150   -0.3592   -7.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    0.0458   -6.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -0.0830   -5.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.8521   -4.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    1.7636   -6.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    3.1900   -5.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.4899   -3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2244    4.3262   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7479    9.3079    3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    7.9624    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    9.6194    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    8.2016    3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 39 45  1  0
 45 46  1  0
 29 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 45 32  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
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  9 81  1  0
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 15 92  1  0
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 16 94  1  0
 17 95  1  0
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 18 97  1  0
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 19 99  1  0
 19100  1  0
 20101  1  0
 20102  1  0
 21103  1  0
 21104  1  0
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 23107  1  0
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 25112  1  0
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 29114  1  6
 30115  1  0
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 32117  1  6
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 35119  1  0
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 60150  1  0
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 61153  1  0
 62154  1  0
 62155  1  0
 63156  1  0
 63157  1  0
 63158  1  0
M  END
Download

PDB for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      42.867 -19.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.817 -19.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.191 -19.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.453 -22.060   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      38.504 -21.616   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      41.130 -22.060   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      42.867 -17.894   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      34.141 -21.616   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      43.010 -21.503   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      40.480 -18.590   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      35.787 -19.580   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      44.128 -22.562   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      39.014 -16.610   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      39.627 -15.197   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.484 -16.785   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      38.400 -18.023   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      32.798 -20.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.473 -21.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.131 -20.891   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.806 -21.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.464 -20.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.139 -21.706   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.797 -20.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.472 -21.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.130 -20.981   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.805 -21.765   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.462 -21.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.137 -21.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.795 -21.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.470 -21.825   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.128 -21.070   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.803 -21.855   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.461 -21.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.136 -21.885   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      29.902 -23.210   0.000  0.00  0.00           N+0
HETATM   36  H   UNK     0      32.945 -23.155   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      31.515 -19.489   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      28.820 -19.543   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      11.230 -23.210   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.564 -23.980   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.898 -23.210   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.231 -23.980   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.565 -23.210   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.899 -23.980   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.232 -23.210   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.566 -23.980   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.900 -23.210   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.234 -23.980   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.567 -23.210   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.901 -23.980   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.235 -23.210   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.568 -23.980   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      28.568 -25.520   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.897 -23.980   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.563 -23.210   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.229 -23.980   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.774 -23.980   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.440 -23.210   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.107 -23.980   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.773 -23.210   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.561 -23.980   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.894 -23.210   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.228 -23.980   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.562 -23.210   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.895 -23.980   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    9                                                  
CONECT    7    1                                                            
CONECT    8    4   17                                                       
CONECT    9    6   12                                                       
CONECT   10    2   13                                                       
CONECT   11    3                                                            
CONECT   12    9                                                            
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   35   36                                             
CONECT   19   18   20   37   38                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   18   52                                                       
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   40   54                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   35   53                                                  
CONECT   53   52                                                            
CONECT   54   39   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   65                                                       
CONECT   57   58                                                            
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   56                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  130    0
END
Download

3D PDB for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))

COMPND    HMDB0012319
HETATM    1  C1  UNL     1       0.018  -5.781  -1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.775  -6.216  -2.286  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.204  -5.627  -3.563  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.207  -4.104  -3.528  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.380  -3.640  -4.819  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.473  -2.115  -4.920  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.090  -1.827  -6.251  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.281  -0.378  -6.595  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.097   0.321  -5.591  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.684   1.442  -4.996  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.445   2.118  -5.223  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.566   2.450  -4.190  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.155   3.373  -3.141  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.740   3.048  -2.040  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.198   2.205  -0.947  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.359   0.890  -1.147  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.344  -0.229  -1.752  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.562  -0.799  -1.137  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.764   0.058  -1.025  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.011  -0.569  -0.523  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.196  -1.091   0.812  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.250  -2.155   1.346  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.786  -2.716   2.630  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.020  -3.782   3.264  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.684  -3.620   3.821  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.567  -3.300   2.970  1.00  0.00           C  
HETATM   27  O1  UNL     1       0.580  -3.351   1.731  1.00  0.00           O  
HETATM   28  N1  UNL     1      -0.692  -2.872   3.562  1.00  0.00           N  
HETATM   29  C27 UNL     1      -1.851  -2.506   2.703  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.920  -3.522   2.962  1.00  0.00           C  
HETATM   31  O2  UNL     1      -4.069  -3.475   2.259  1.00  0.00           O  
HETATM   32  C29 UNL     1      -4.006  -3.696   0.903  1.00  0.00           C  
HETATM   33  O3  UNL     1      -4.605  -2.673   0.213  1.00  0.00           O  
HETATM   34  C30 UNL     1      -4.375  -2.843  -1.144  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.915  -1.630  -1.924  1.00  0.00           C  
HETATM   36  O4  UNL     1      -4.245  -0.510  -1.476  1.00  0.00           O  
HETATM   37  C32 UNL     1      -5.146  -4.021  -1.637  1.00  0.00           C  
HETATM   38  O5  UNL     1      -6.498  -3.696  -1.646  1.00  0.00           O  
HETATM   39  C33 UNL     1      -4.910  -5.277  -0.825  1.00  0.00           C  
HETATM   40  O6  UNL     1      -5.983  -6.133  -1.064  1.00  0.00           O  
HETATM   41  S1  UNL     1      -5.553  -7.518  -1.884  1.00  0.00           S  
HETATM   42  O7  UNL     1      -6.628  -8.561  -1.610  1.00  0.00           O  
HETATM   43  O8  UNL     1      -5.543  -7.335  -3.377  1.00  0.00           O  
HETATM   44  O9  UNL     1      -4.051  -8.107  -1.425  1.00  0.00           O  
HETATM   45  C34 UNL     1      -4.810  -4.985   0.638  1.00  0.00           C  
HETATM   46  O10 UNL     1      -4.073  -6.015   1.238  1.00  0.00           O  
HETATM   47  C35 UNL     1      -2.266  -1.120   3.159  1.00  0.00           C  
HETATM   48  O11 UNL     1      -2.702  -1.150   4.466  1.00  0.00           O  
HETATM   49  C36 UNL     1      -3.029  -0.296   2.229  1.00  0.00           C  
HETATM   50  C37 UNL     1      -3.908   0.640   2.681  1.00  0.00           C  
HETATM   51  C38 UNL     1      -4.651   1.453   1.751  1.00  0.00           C  
HETATM   52  C39 UNL     1      -4.532   2.926   1.811  1.00  0.00           C  
HETATM   53  C40 UNL     1      -3.194   3.545   1.703  1.00  0.00           C  
HETATM   54  C41 UNL     1      -2.236   3.279   2.827  1.00  0.00           C  
HETATM   55  C42 UNL     1      -0.912   3.916   2.579  1.00  0.00           C  
HETATM   56  C43 UNL     1      -0.944   5.418   2.390  1.00  0.00           C  
HETATM   57  C44 UNL     1       0.536   5.792   2.186  1.00  0.00           C  
HETATM   58  C45 UNL     1       0.772   7.234   1.943  1.00  0.00           C  
HETATM   59  C46 UNL     1       2.256   7.468   1.734  1.00  0.00           C  
HETATM   60  C47 UNL     1       3.041   7.084   2.939  1.00  0.00           C  
HETATM   61  C48 UNL     1       4.511   7.259   2.779  1.00  0.00           C  
HETATM   62  C49 UNL     1       4.995   8.632   2.468  1.00  0.00           C  
HETATM   63  C50 UNL     1       6.517   8.615   2.342  1.00  0.00           C  
HETATM   64  H1  UNL     1      -0.137  -6.467  -0.219  1.00  0.00           H  
HETATM   65  H2  UNL     1      -0.272  -4.766  -0.742  1.00  0.00           H  
HETATM   66  H3  UNL     1       1.104  -5.789  -1.278  1.00  0.00           H  
HETATM   67  H4  UNL     1      -0.659  -7.331  -2.354  1.00  0.00           H  
HETATM   68  H5  UNL     1      -1.839  -6.002  -2.175  1.00  0.00           H  
HETATM   69  H6  UNL     1       0.841  -5.959  -3.684  1.00  0.00           H  
HETATM   70  H7  UNL     1      -0.806  -5.943  -4.439  1.00  0.00           H  
HETATM   71  H8  UNL     1      -1.253  -3.784  -3.411  1.00  0.00           H  
HETATM   72  H9  UNL     1       0.331  -3.724  -2.636  1.00  0.00           H  
HETATM   73  H10 UNL     1      -0.270  -3.994  -5.647  1.00  0.00           H  
HETATM   74  H11 UNL     1       1.417  -4.015  -4.937  1.00  0.00           H  
HETATM   75  H12 UNL     1       1.138  -1.746  -4.089  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.516  -1.695  -4.825  1.00  0.00           H  
HETATM   77  H14 UNL     1       0.466  -2.337  -7.051  1.00  0.00           H  
HETATM   78  H15 UNL     1       2.101  -2.317  -6.262  1.00  0.00           H  
HETATM   79  H16 UNL     1       1.815  -0.359  -7.605  1.00  0.00           H  
HETATM   80  H17 UNL     1       0.267   0.046  -6.749  1.00  0.00           H  
HETATM   81  H18 UNL     1       3.096  -0.083  -5.308  1.00  0.00           H  
HETATM   82  H19 UNL     1       2.440   1.852  -4.281  1.00  0.00           H  
HETATM   83  H20 UNL     1      -0.101   1.764  -6.157  1.00  0.00           H  
HETATM   84  H21 UNL     1       0.766   3.190  -5.624  1.00  0.00           H  
HETATM   85  H22 UNL     1      -1.033   1.490  -3.806  1.00  0.00           H  
HETATM   86  H23 UNL     1      -1.413   2.973  -4.779  1.00  0.00           H  
HETATM   87  H24 UNL     1      -1.122   3.842  -2.677  1.00  0.00           H  
HETATM   88  H25 UNL     1       0.224   4.326  -3.696  1.00  0.00           H  
HETATM   89  H26 UNL     1       1.755   2.703  -2.345  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.016   4.047  -1.506  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.861   2.332  -0.047  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.726   2.840  -0.548  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.402   0.978  -1.605  1.00  0.00           H  
HETATM   94  H31 UNL     1      -0.680   0.528  -0.077  1.00  0.00           H  
HETATM   95  H32 UNL     1      -0.443  -1.062  -1.906  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.559   0.032  -2.853  1.00  0.00           H  
HETATM   97  H34 UNL     1       1.304  -1.358  -0.185  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.866  -1.672  -1.816  1.00  0.00           H  
HETATM   99  H36 UNL     1       2.494   0.950  -0.406  1.00  0.00           H  
HETATM  100  H37 UNL     1       3.005   0.420  -2.077  1.00  0.00           H  
HETATM  101  H38 UNL     1       4.848   0.166  -0.804  1.00  0.00           H  
HETATM  102  H39 UNL     1       4.236  -1.409  -1.285  1.00  0.00           H  
HETATM  103  H40 UNL     1       5.253  -1.507   0.947  1.00  0.00           H  
HETATM  104  H41 UNL     1       4.164  -0.240   1.545  1.00  0.00           H  
HETATM  105  H42 UNL     1       2.328  -1.567   1.708  1.00  0.00           H  
HETATM  106  H43 UNL     1       2.997  -2.934   0.655  1.00  0.00           H  
HETATM  107  H44 UNL     1       4.838  -3.112   2.450  1.00  0.00           H  
HETATM  108  H45 UNL     1       3.932  -1.854   3.353  1.00  0.00           H  
HETATM  109  H46 UNL     1       3.664  -4.204   4.133  1.00  0.00           H  
HETATM  110  H47 UNL     1       3.035  -4.735   2.583  1.00  0.00           H  
HETATM  111  H48 UNL     1       1.694  -2.862   4.703  1.00  0.00           H  
HETATM  112  H49 UNL     1       1.410  -4.628   4.317  1.00  0.00           H  
HETATM  113  H50 UNL     1      -0.737  -2.840   4.589  1.00  0.00           H  
HETATM  114  H51 UNL     1      -1.513  -2.523   1.683  1.00  0.00           H  
HETATM  115  H52 UNL     1      -3.191  -3.424   4.056  1.00  0.00           H  
HETATM  116  H53 UNL     1      -2.425  -4.549   2.889  1.00  0.00           H  
HETATM  117  H54 UNL     1      -2.969  -3.836   0.516  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.276  -2.921  -1.285  1.00  0.00           H  
HETATM  119  H56 UNL     1      -6.002  -1.553  -1.693  1.00  0.00           H  
HETATM  120  H57 UNL     1      -4.812  -1.826  -3.007  1.00  0.00           H  
HETATM  121  H58 UNL     1      -3.424  -0.294  -1.980  1.00  0.00           H  
HETATM  122  H59 UNL     1      -4.813  -4.228  -2.690  1.00  0.00           H  
HETATM  123  H60 UNL     1      -6.925  -4.016  -2.495  1.00  0.00           H  
HETATM  124  H61 UNL     1      -4.012  -5.770  -1.230  1.00  0.00           H  
HETATM  125  H62 UNL     1      -3.941  -9.003  -1.816  1.00  0.00           H  
HETATM  126  H63 UNL     1      -5.785  -4.851   1.112  1.00  0.00           H  
HETATM  127  H64 UNL     1      -3.099  -5.906   1.034  1.00  0.00           H  
HETATM  128  H65 UNL     1      -1.232  -0.588   3.260  1.00  0.00           H  
HETATM  129  H66 UNL     1      -3.652  -1.437   4.546  1.00  0.00           H  
HETATM  130  H67 UNL     1      -2.873  -0.449   1.166  1.00  0.00           H  
HETATM  131  H68 UNL     1      -4.002   0.722   3.745  1.00  0.00           H  
HETATM  132  H69 UNL     1      -5.752   1.222   1.919  1.00  0.00           H  
HETATM  133  H70 UNL     1      -4.491   1.065   0.697  1.00  0.00           H  
HETATM  134  H71 UNL     1      -5.139   3.327   0.934  1.00  0.00           H  
HETATM  135  H72 UNL     1      -5.052   3.380   2.690  1.00  0.00           H  
HETATM  136  H73 UNL     1      -3.352   4.663   1.697  1.00  0.00           H  
HETATM  137  H74 UNL     1      -2.687   3.355   0.726  1.00  0.00           H  
HETATM  138  H75 UNL     1      -2.620   3.748   3.791  1.00  0.00           H  
HETATM  139  H76 UNL     1      -2.149   2.210   3.097  1.00  0.00           H  
HETATM  140  H77 UNL     1      -0.364   3.494   1.708  1.00  0.00           H  
HETATM  141  H78 UNL     1      -0.300   3.744   3.517  1.00  0.00           H  
HETATM  142  H79 UNL     1      -1.434   5.627   1.401  1.00  0.00           H  
HETATM  143  H80 UNL     1      -1.404   5.966   3.211  1.00  0.00           H  
HETATM  144  H81 UNL     1       1.031   5.525   3.178  1.00  0.00           H  
HETATM  145  H82 UNL     1       0.975   5.108   1.441  1.00  0.00           H  
HETATM  146  H83 UNL     1       0.186   7.576   1.055  1.00  0.00           H  
HETATM  147  H84 UNL     1       0.409   7.849   2.790  1.00  0.00           H  
HETATM  148  H85 UNL     1       2.632   6.830   0.890  1.00  0.00           H  
HETATM  149  H86 UNL     1       2.391   8.544   1.485  1.00  0.00           H  
HETATM  150  H87 UNL     1       2.695   7.547   3.886  1.00  0.00           H  
HETATM  151  H88 UNL     1       2.901   5.972   3.122  1.00  0.00           H  
HETATM  152  H89 UNL     1       4.946   6.545   2.018  1.00  0.00           H  
HETATM  153  H90 UNL     1       5.011   6.944   3.733  1.00  0.00           H  
HETATM  154  H91 UNL     1       4.637   9.007   1.478  1.00  0.00           H  
HETATM  155  H92 UNL     1       4.748   9.308   3.308  1.00  0.00           H  
HETATM  156  H93 UNL     1       6.832   7.962   1.475  1.00  0.00           H  
HETATM  157  H94 UNL     1       6.929   9.619   2.144  1.00  0.00           H  
HETATM  158  H95 UNL     1       7.030   8.202   3.208  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   10   81
CONECT   10   11   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23  105  106
CONECT   23   24  107  108
CONECT   24   25  109  110
CONECT   25   26  111  112
CONECT   26   27   27   28
CONECT   28   29  113
CONECT   29   30   47  114
CONECT   30   31  115  116
CONECT   31   32
CONECT   32   33   45  117
CONECT   33   34
CONECT   34   35   37  118
CONECT   35   36  119  120
CONECT   36  121
CONECT   37   38   39  122
CONECT   38  123
CONECT   39   40   45  124
CONECT   40   41
CONECT   41   42   42   43   43
CONECT   41   44
CONECT   44  125
CONECT   45   46  126
CONECT   46  127
CONECT   47   48   49  128
CONECT   48  129
CONECT   49   50   50  130
CONECT   50   51  131
CONECT   51   52  132  133
CONECT   52   53  134  135
CONECT   53   54  136  137
CONECT   54   55  138  139
CONECT   55   56  140  141
CONECT   56   57  142  143
CONECT   57   58  144  145
CONECT   58   59  146  147
CONECT   59   60  148  149
CONECT   60   61  150  151
CONECT   61   62  152  153
CONECT   62   63  154  155
CONECT   63  156  157  158
END
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SMILES for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))

CCCCCCCCCCCCC\C=C\[C@](O)([H])[C@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0012319 (3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)))

InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b18-17-,39-37+/t43-,44+,45+,47-,48?,49?,50+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-O-Sulphogalactosylceramide (D18:1/26:1(17Z))Generator
3'-O-SulphogalactosylceramideHMDB
3-O-SulfO-beta-D-galactosylceramideHMDB
3-O-SulfO-beta-delta-galactosylceramideHMDB
3-O-SulfogalactosylceramideHMDB
Cerebroside 3-sulfateHMDB
Cerebroside 3-sulphateHMDB
Galactosylceramide-sulfateHMDB
Galactosylceramide-sulphateHMDB
GalactosylceramidesulfateHMDB
GalactosylceramidesulphateHMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-hexacosenamideHMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-hexacosenamideHMDB
SulfatideHMDB
Sulfatide (D18:1/26:1(17Z))HMDB
[R-[R*,s*-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-hexcacosenamideHMDB
[R-[R*,s*-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-hexcacosenamideHMDB
(17Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidateGenerator
(17Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidateGenerator
(17Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidic acidGenerator
Chemical FormulaC50H95NO11S
Average Molecular Weight918.354
Monoisotopic Molecular Weight917.662583577
IUPAC Name[(2R,5S,6R)-2-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
Traditional Name[(2R,5S,6R)-2-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
CAS Registry Number928346-40-1
SMILES
CCCCCCCCCCCCC\C=C\[C@](O)([H])[C@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b18-17-,39-37+/t43-,44+,45+,47-,48?,49?,50+/m0/s1
InChI KeyPUKCSTQGOYUVRY-NJAKTLKSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentSulfatides
Alternative Parents
Substituents
  • Sulfoglycosphingolipid
  • Glycosyl-n-acylsphingosine
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Oxane
  • Fatty acyl
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • 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 Solubility0.00019 g/LALOGPS
logP6.18ALOGPS
logP11.18ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)0.025ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.08 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity255.31 m³·mol⁻¹ChemAxon
Polarizability113.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+301.0630932474
DeepCCS[M-H]-299.33630932474
DeepCCS[M-2H]-333.36830932474
DeepCCS[M+Na]+307.38930932474
AllCCS[M+H]+312.432859911
AllCCS[M+H-H2O]+312.532859911
AllCCS[M+NH4]+312.232859911
AllCCS[M+Na]+312.232859911
AllCCS[M-H]-293.832859911
AllCCS[M+Na-2H]-299.232859911
AllCCS[M+HCOO]-305.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) 10V, Positive-QTOFsplash10-014i-1001004109-d01329df5d4d8f4d6f5d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) 20V, Positive-QTOFsplash10-0a4i-4001009223-701e5f02e1621f40f24f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) 40V, Positive-QTOFsplash10-000x-9810003020-c8be7d930079899486592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) 10V, Negative-QTOFsplash10-014i-0000000009-b444d34fc79a4b2e62362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) 20V, Negative-QTOFsplash10-014l-2151011039-0f57d6eeb7d432b50e722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/26:1(17Z)) 40V, Negative-QTOFsplash10-0544-9120202000-92a9ce00b76bfb54843f2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB028941
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06125
BioCyc IDGALACTOSYLCERAMIDE-SULFATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481404
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 62 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Galactocerebrosidase
General function:
Involved in galactosylceramidase activity
Specific function:
Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:
GALC
Uniprot ID:
P54803
Molecular weight:
77062.86
Enzyme Details
2. Galactosylceramide sulfotransferase
General function:
Involved in galactosylceramide sulfotransferase activity
Specific function:
Catalyzes the sulfation of membrane glycolipids. Seems to prefer beta-glycosides at the non-reducing termini of sugar chains attached to a lipid moiety. Catalyzes the synthesis of galactosylceramide sulfate (sulfatide), a major lipid component of the myelin sheath and of monogalactosylalkylacylglycerol sulfate (seminolipid), present in spermatocytes (By similarity). Also acts on lactosylceramide, galactosyl 1-alkyl-2-sn-glycerol and galactosyl diacylglycerol (in vitro).
Gene Name:
GAL3ST1
Uniprot ID:
Q99999
Molecular weight:
48763.63
Enzyme Details
3. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
4. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
5. Sphingomyelin phosphodiesterase
General function:
Involved in hydrolase activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:
SMPD1
Uniprot ID:
P17405
Molecular weight:
69935.53
Enzyme Details
6. Ceramide glucosyltransferase
General function:
Cell wall/membrane/envelope biogenesis
Specific function:
Catalyzes the first glycosylation step in glycosphingolipid biosynthesis, the transfer of glucose to ceramide. May also serve as a "flippase".
Gene Name:
UGCG
Uniprot ID:
Q16739
Molecular weight:
44853.255
Enzyme Details
7. Lactosylceramide 4-alpha-galactosyltransferase
General function:
Involved in galactosyltransferase activity
Specific function:
Necessary for the biosynthesis of the Pk antigen of blood histogroup P. Catalyzes the transfer of galactose to lactosylceramide and galactosylceramide. Necessary for the synthesis of the receptor for bacterial verotoxins.
Gene Name:
A4GALT
Uniprot ID:
Q9NPC4
Molecular weight:
40498.78
Enzyme Details
8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGH
Uniprot ID:
Q14442
Molecular weight:
21080.415

Only showing the first 10 proteins. There are 62 proteins in total.

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