NP-MRD: Showing NP-Card for 3-O-Sulfogalactosylceramide (d18:1/12:0) (NP0092020)

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Record Information

Version

2.0

Created at

2022-05-11 18:54:56 UTC

Updated at

2022-05-11 18:54:56 UTC

NP-MRD ID

NP0092020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-Sulfogalactosylceramide (d18:1/12:0)

Description

3-O-Sulfogalactosylceramide (d18:1/12:0), Also known as galactosylceramide-sulfate or sulfatide, belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids. 3-O-Sulfogalactosylceramide (d18:1/12:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203552D          

 51 51  0  0  1  0            999 V2000
   22.5010   -5.1564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8669   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4605   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5296   -6.5627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1637   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -6.5627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5010   -4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8264   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5775   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2224   -4.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7083   -5.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1761   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4367   -3.6435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5402   -6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212   -5.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6827   -6.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9637   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -6.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350   -6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8414   -8.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  1  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 18 35  1  6  0  0  0
 18 36  1  1  0  0  0
 19 37  1  1  0  0  0
 19 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 35  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
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   12.0137   -1.8684   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8154   -5.9209   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 30 33  1  0
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 34 35  1  0
 18 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
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 40 41  1  0
 41 42  1  0
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 16 79  1  1
 17 80  1  0
 18 81  1  6
 19 82  1  0
 19 83  1  0
 21 84  1  6
 23 85  1  6
 24 86  1  0
 24 87  1  0
 25 88  1  0
 26 89  1  6
 27 90  1  0
 28 91  1  6
 33 92  1  0
 34 93  1  1
 35 94  1  0
 36 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
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 44106  1  0
 44107  1  0
 45108  1  0
 45109  1  0
 46110  1  0
 46111  1  0
 47112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 49116  1  0
 49117  1  0
 49118  1  0
M  END


  Mrv0541 02241203552D          

 51 51  0  0  1  0            999 V2000
   22.5010   -5.1564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8669   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4605   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5296   -6.5627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1637   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -6.5627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5010   -4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8264   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5775   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2224   -4.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7083   -5.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1761   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4367   -3.6435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7653   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6171   -3.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1082   -4.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074   -5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976   -6.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6787   -5.9366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9689   -6.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2499   -5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5402   -6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212   -5.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114   -6.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925   -5.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -6.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9637   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -6.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350   -6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -6.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062   -6.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -6.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5559   -7.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1860   -7.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4201   -5.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9764   -5.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6973   -7.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1262   -7.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8406   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549   -7.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2694   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -7.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4126   -7.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414   -7.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414   -8.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  1  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 18 35  1  6  0  0  0
 18 36  1  1  0  0  0
 19 37  1  1  0  0  0
 19 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 35  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0092020

> <DATABASE_NAME>
NP-MRD

> <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)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34?,35?,36+/m0/s1

> <INCHI_KEY>
FWVDYZZBQLRRDU-YHVLGNOMSA-N

> <FORMULA>
C36H69NO11S

> <MOLECULAR_WEIGHT>
723.998

> <EXACT_MASS>
723.459132745

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
85.37578243154769

> <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-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
5.318681158847265

> <ALOGPS_LOGS>
-5.17

> <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>
189.77680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      42.002  -9.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.952 -10.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.326  -9.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.589 -12.250   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      37.639 -11.807   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      40.264 -12.250   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      42.002  -8.085   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.276 -11.807   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      42.145 -11.693   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      39.615  -8.781   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.922  -9.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      43.262 -12.753   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      38.149  -6.801   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      38.762  -5.389   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.619  -6.976   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      37.535  -8.214   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      31.934 -11.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.609 -11.837   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.267 -11.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.942 -11.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.600 -11.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.275 -11.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.933 -11.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.608 -11.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.266 -11.171   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.941 -11.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.599 -11.201   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.274 -11.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.932 -11.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.607 -12.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.265 -11.261   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.940 -12.045   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.598 -11.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.273 -12.075   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      29.038 -13.401   0.000  0.00  0.00           N+0
HETATM   36  H   UNK     0      32.081 -13.346   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      30.651  -9.679   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      27.956  -9.734   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      13.035 -13.401   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.368 -14.171   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.702 -13.401   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.036 -14.171   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.369 -13.401   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.703 -14.171   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.036 -13.401   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.370 -14.171   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.703 -13.401   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.037 -14.171   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.370 -13.401   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.704 -14.171   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      27.704 -15.710   0.000  0.00  0.00           O+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   50                                                       
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   40                                                            
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   35   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

Value	Source
3-O-Sulphogalactosylceramide (D18:1/12:0)	Generator
3'-O-Sulphogalactosylceramide	HMDB
3-O-SulfO-beta-D-galactosylceramide	HMDB
3-O-SulfO-beta-delta-galactosylceramide	HMDB
3-O-Sulfogalactosylceramide	HMDB
Cerebroside 3-sulfate	HMDB
Cerebroside 3-sulphate	HMDB
Galactosylceramide-sulfate	HMDB
Galactosylceramide-sulphate	HMDB
Galactosylceramidesulfate	HMDB
Galactosylceramidesulphate	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-undecanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-undecanamide	HMDB
Sulfatide	HMDB
Sulfatide (D18:1/12:0)	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-undecanamide	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-undecanamide	HMDB
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]dodecanimidate	Generator
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]dodecanimidate	Generator
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]dodecanimidic acid	Generator

Chemical Formula

C₃₆H₆₉NO₁₁S

Average Mass

723.9980 Da

Monoisotopic Mass

723.45913 Da

IUPAC Name

[(2R,5S,6R)-2-{[(2S,3R,4E)-2-dodecanamido-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-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

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)CCCCCCCCCCC

InChI Identifier

InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34?,35?,36+/m0/s1

InChI Key

FWVDYZZBQLRRDU-YHVLGNOMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Sulfatides

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.88	ALOGPS
logP	5.32	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	0.025	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.08 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	189.78 m³·mol⁻¹	ChemAxon
Polarizability	85.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012311

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028933

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C06125

BioCyc ID

GALACTOSYLCERAMIDE-SULFATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-O-Sulfogalactosylceramide (d18:1/12:0) (NP0092020)

MOL for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

3D MOL for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

3D SDF for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

3D-SDF for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

PDB for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

3D PDB for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

SMILES for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

INCHI for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

Structure for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))

3D Structure for NP0092020 (3-O-Sulfogalactosylceramide (d18:1/12:0))