MiMeDB: Showing metabocard for 3-O-Sulfogalactosylceramide (d18:1/24:0) (MMDBc0031975)

Microbial

Human

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:12 UTC

Update Date

2025-11-05 17:12:59 UTC

Metabolite ID

MMDBc0031975

Metabolite Identification

Common Name

3-O-Sulfogalactosylceramide (d18:1/24:0)

Description

3-O-Sulfogalactosylceramide (d18:1/24:0) is a sulfated glycosphingolipid, a subclass of glycosphingolipids characterized by the presence of a sulfate group. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and potential roles in health and disease.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231218182D          

 61 61  0  0  1  0            999 V2000
   30.3501   -8.3198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357  -11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357   -8.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2570   -9.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067   -9.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7296  -13.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647   -7.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0190   -8.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7453   -7.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0632  -13.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7777  -12.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357   -9.5573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3501   -9.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9212   -9.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3501  -10.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9212  -10.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0647  -11.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4922  -12.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4922  -13.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9183  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6329  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2039  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3474  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4894  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0618  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7763  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7749  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4908  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0604  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2053  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9198  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3459  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6342  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -13.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3488  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0632  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6315  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2024  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357  -16.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9212  -15.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357  -16.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9212  -14.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -14.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3501  -17.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3501  -18.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647  -18.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647  -19.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7735  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7791  -19.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0591  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7791  -20.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4936  -21.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3445  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4936  -21.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2081  -22.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  1  0  0  0
  3 20  1  0  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
 16  6  1  6  0  0  0
  7 19  1  0  0  0  0
 22  8  1  1  0  0  0
 12 39  2  0  0  0  0
 21 13  1  1  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 38  1  0  0  0  0
 37 47  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 48 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 58  1  0  0  0  0
 56 57  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END


  Mrv0541 02231218182D          

 61 61  0  0  1  0            999 V2000
   30.3501   -8.3198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357  -11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357   -8.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2570   -9.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067   -9.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7296  -13.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647   -7.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0190   -8.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7453   -7.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0632  -13.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7777  -12.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357   -9.5573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3501   -9.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9212   -9.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3501  -10.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9212  -10.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0647  -11.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4922  -12.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4922  -13.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9183  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6329  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2039  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3474  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4894  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0618  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7763  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7749  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4908  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0604  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2053  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9198  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3459  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6342  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -13.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3488  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0632  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6315  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2024  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357  -16.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9212  -15.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6357  -16.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9212  -14.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2067  -14.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3501  -17.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3501  -18.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647  -18.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0647  -19.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7735  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7791  -19.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0591  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7791  -20.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4936  -21.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3445  -12.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4936  -21.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300  -12.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2081  -22.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  1  0  0  0
  3 20  1  0  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
 16  6  1  6  0  0  0
  7 19  1  0  0  0  0
 22  8  1  1  0  0  0
 12 39  2  0  0  0  0
 21 13  1  1  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 38  1  0  0  0  0
 37 47  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 48 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 58  1  0  0  0  0
 56 57  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031975

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1

> <INCHI_KEY>
MEAZTWJVOWHKJM-CIAPRIGGSA-N

> <FORMULA>
C48H93NO11S

> <MOLECULAR_WEIGHT>
892.317

> <EXACT_MASS>
891.646933513

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
111.22108904014226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
10.653505074775074

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292199

> <JCHEM_PKA_STRONGEST_BASIC>
0.025242039687316864

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
244.98880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-sulfogalactosylceramide

> <JCHEM_VEBER_RULE>
0

$$$$

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  S   UNK     0      56.654 -15.530   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      55.320 -20.920   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      52.653 -20.920   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      55.320 -16.300   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      58.346 -18.199   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      52.653 -17.840   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      57.987 -22.460   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      49.895 -26.109   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      57.987 -14.760   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      57.902 -16.774   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      55.525 -14.047   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      48.651 -24.770   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      49.985 -22.460   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      55.320 -17.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.654 -18.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.986 -18.610   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      56.654 -20.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.986 -20.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.987 -20.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.653 -22.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.319 -23.230   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.319 -24.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.314 -23.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.648 -22.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.981 -22.460   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.982 -23.230   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.647 -23.230   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.315 -22.460   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.649 -23.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.313 -22.460   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.983 -22.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.979 -23.230   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.317 -23.230   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.650 -22.460   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.646 -22.460   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.984 -23.230   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0      47.318 -22.460   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.651 -23.230   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.312 -23.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.978 -22.460   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.644 -23.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      55.320 -30.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.986 -29.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      55.320 -31.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.986 -27.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.653 -27.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      56.654 -32.471   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.311 -22.460   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.654 -34.011   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.987 -34.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      57.987 -36.321   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.977 -23.230   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      59.321 -37.091   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.644 -22.460   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      59.321 -38.631   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      60.655 -39.401   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.310 -23.230   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      60.655 -40.941   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.976 -22.460   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      61.988 -41.711   0.000  0.00  0.00           C+0
CONECT    1    4    9   10   11                                             
CONECT    2   17   18                                                       
CONECT    3   18   20                                                       
CONECT    4    1   14                                                       
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7   19                                                            
CONECT    8   22                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12   39                                                            
CONECT   13   21   39                                                       
CONECT   14    4   15   16                                                  
CONECT   15    5   14   17                                                  
CONECT   16    6   14   18                                                  
CONECT   17    2   15   19                                                  
CONECT   18    2    3   16                                                  
CONECT   19    7   17                                                       
CONECT   20    3   21                                                       
CONECT   21   13   20   22                                                  
CONECT   22    8   21   37                                                  
CONECT   23   24   25                                                       
CONECT   24   23   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   29                                                       
CONECT   29   28   31                                                       
CONECT   30   27   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   35                                                       
CONECT   33   31   34                                                       
CONECT   34   33   36                                                       
CONECT   35   32   40                                                       
CONECT   36   34   38                                                       
CONECT   37   22   47                                                       
CONECT   38   36   39                                                       
CONECT   39   12   13   38                                                  
CONECT   40   35   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   49                                                       
CONECT   43   44   45                                                       
CONECT   44   43   46                                                       
CONECT   45   43   48                                                       
CONECT   46   44   47                                                       
CONECT   47   37   46                                                       
CONECT   48   45   50                                                       
CONECT   49   42   53                                                       
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   54                                                       
CONECT   53   49   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   58                                                       
CONECT   56   54   57                                                       
CONECT   57   56   59                                                       
CONECT   58   55   60                                                       
CONECT   59   57   61                                                       
CONECT   60   58                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

Synonyms

Value	Source
3'-Sulfogalactosylceramide	ChEBI
Tetracosanoyl sulfatide	ChEBI
3'-Sulphogalactosylceramide	Generator
Tetracosanoyl sulphatide	Generator
3-O-Sulphogalactosylceramide (D18:1/24:0)	Generator
3'-O-Sulphogalactosylceramide	HMDB
3-O-SulfO-beta-D-galactosylceramide	HMDB
3-O-SulfO-beta-delta-galactosylceramide	HMDB
3-O-Sulfogalactosylceramide	HMDB
3-O-Sulphogalactosylceramide	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]-tetracosanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-tetracosanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
Sulfatide	HMDB
Sulfatide (D18:1/24:0)	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
3'-SulfO-galactosylceramide	MeSH, HMDB
3-Sulfated galactosylceramide	MeSH, HMDB
I(3)so3-galcer	MeSH, HMDB
I(3)so3-galactosylceramide	MeSH, HMDB

Molecular Formula

C₄₈H₉₃NO₁₁S

Average Mass

892.317

Monoisotopic Mass

891.646933513

IUPAC Name

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

Traditional Name

3'-sulfogalactosylceramide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1

InChI Key

MEAZTWJVOWHKJM-CIAPRIGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Fatty acyl
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acyl-beta-D-galactosylsphingosine (CHEBI:60361 )
galactosylceramide sulfate (CHEBI:60361 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	6.01	ALOGPS
logP	10.65	ChemAxon
logS	-6.6	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	43	ChemAxon
Refractivity	244.99 m³·mol⁻¹	ChemAxon
Polarizability	111.22 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0012023090-f8f118acf3a33b52c3d6	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ff0-0033039230-d031a5cf13aa63c1c149	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-5179030110-18ba4d34adc0cc5cd9d2	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0030004090-903f9e4c1c5f1886854d	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-5043019240-785d6ab50b2cfba8b2da	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9453000000-700119d3506225365810	2015-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	259.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	99.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1146.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1341.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1457.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	267.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	6118.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	469.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	273.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1204.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	308.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	190.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	374.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	466.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1079.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	757.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	3149.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3385.0

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Lysosome
Membrane

Biospecimen Locations

Brain
Kidney
Neuron

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Brain	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021878

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6451121

PDB ID

Not Available

ChEBI ID

60361

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for 3-O-Sulfogalactosylceramide (d18:1/24:0) (MMDBc0031975)

MOL for #<Metabolite:0x00007fc954f51cf0>

3D MOL for #<Metabolite:0x00007fc954f51cf0>

3D SDF for #<Metabolite:0x00007fc954f51cf0>

3D-SDF for #<Metabolite:0x00007fc954f51cf0>

PDB for #<Metabolite:0x00007fc954f51cf0>

3D PDB for #<Metabolite:0x00007fc954f51cf0>

SMILES for #<Metabolite:0x00007fc954f51cf0>

INCHI for #<Metabolite:0x00007fc954f51cf0>

Structure for #<Metabolite:0x00007fc954f51cf0>

3D Structure for #<Metabolite:0x00007fc954f51cf0>