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Showing metabocard for 3-O-Sulfogalactosylceramide (d18:1/24:0) (HMDB0000024)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:48:59 UTC
HMDB IDHMDB0000024
Secondary Accession Numbers
  • HMDB00024
Metabolite Identification
Common Name3-O-Sulfogalactosylceramide (d18:1/24:0)
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

      
  Mrv1652303182019222D          

 63 63  0  0  1  0            999 V2000
   21.8941   -8.9381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

HMDB0000024
     RDKit          3D
3-O-Sulfogalactosylceramide (d18:1/24:0)
154154  0  0  0  0  0  0  0  0999 V2000
    5.1037   -3.8219   -4.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -3.1703   -3.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -4.0327   -4.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -3.4265   -3.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.0476   -3.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -1.8973   -5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

      
  Mrv1652303182019222D          

 63 63  0  0  1  0            999 V2000
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000024

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(O)(=O)=O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[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-YQTIZROBSA-N

> <FORMULA>
C48H93NO11S

> <MOLECULAR_WEIGHT>
892.33

> <EXACT_MASS>
891.646933993

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
111.08523707937007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,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>
10.926836568225697

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.18939610615506

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9115901925718548

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9850048448833623

> <JCHEM_POLAR_SURFACE_AREA>
192.08

> <JCHEM_REFRACTIVITY>
244.98880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C24 sulfatide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

HMDB0000024
     RDKit          3D
3-O-Sulfogalactosylceramide (d18:1/24:0)
154154  0  0  0  0  0  0  0  0999 V2000
    5.1037   -3.8219   -4.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -3.1703   -3.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -4.0327   -4.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -3.4265   -3.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.0476   -3.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -1.8973   -5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -2.7002   -6.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -2.2759   -5.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -3.1208   -6.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -2.8555   -5.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -3.1026   -4.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -2.8572   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -1.4867   -3.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -0.4043   -3.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943    0.3824   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    1.4861   -1.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0837    2.5736   -1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    1.0780   -0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0137    2.2322    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    1.8587    1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    2.9535    2.3526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7872    2.7409    2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    3.9021    3.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6231    3.6067    4.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    4.7769    5.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    5.0391    3.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6154    5.9854    4.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    4.5057    4.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    5.4562    4.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    5.9796    5.8086 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6313    5.6149    6.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065    5.3125    6.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    7.6389    5.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    3.1988    3.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    2.1099    4.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.0248   -0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -1.2427    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -1.4445    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -2.3717   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -3.5517    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -3.4709    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -3.3742    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -2.3318    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -0.9296    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -0.0542    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    0.1150    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.8111    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.9317   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.6660   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.8633   -3.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    2.8508   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    3.0424   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    3.6810   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    3.8257   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    2.5043   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    2.7591    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    1.4562    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    1.7931    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    0.5662    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -0.4496    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -1.6116    2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -3.0613   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -4.1957   -5.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -4.6603   -3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -2.1326   -3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -3.1116   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -4.1219   -5.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -5.0389   -3.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -4.1177   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -3.3471   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -1.3737   -3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -1.6908   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -2.1594   -5.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.8299   -5.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.4182   -7.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -3.7796   -6.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -1.2049   -5.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -2.4128   -4.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -4.1959   -6.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -2.8942   -7.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -3.5581   -6.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -1.8339   -6.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -4.1993   -4.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -2.5601   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -3.1130   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682   -3.5861   -4.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -1.2679   -5.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -1.4823   -3.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8904    4.8932    4.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 34 21  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
  9 80  1  0
 10 81  1  0
 10 82  1  0
 11 83  1  0
 11 84  1  0
 12 85  1  0
 12 86  1  0
 13 87  1  0
 13 88  1  0
 14 89  1  0
 15 90  1  0
 16 91  1  6
 17 92  1  0
 18 93  1  1
 19 94  1  0
 19 95  1  0
 21 96  1  6
 23 97  1  6
 24 98  1  0
 24 99  1  0
 25100  1  0
 26101  1  6
 27102  1  0
 28103  1  0
 33104  1  0
 34105  1  0
 35106  1  0
 36107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 45121  1  0
 46122  1  0
 46123  1  0
 47124  1  0
 47125  1  0
 48126  1  0
 48127  1  0
 49128  1  0
 49129  1  0
 50130  1  0
 50131  1  0
 51132  1  0
 51133  1  0
 52134  1  0
 52135  1  0
 53136  1  0
 53137  1  0
 54138  1  0
 54139  1  0
 55140  1  0
 55141  1  0
 56142  1  0
 56143  1  0
 57144  1  0
 57145  1  0
 58146  1  0
 58147  1  0
 59148  1  0
 59149  1  0
 60150  1  0
 60151  1  0
 61152  1  0
 61153  1  0
 61154  1  0
M  END
Download

PDB for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0      40.869 -16.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.818 -17.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.193 -16.684   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.455 -19.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      36.506 -18.866   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      39.131 -19.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      40.869 -15.144   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.142 -18.866   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      41.012 -18.753   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      38.482 -15.840   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.789 -16.830   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      42.129 -19.812   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      37.015 -13.860   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      37.629 -12.447   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      35.485 -14.035   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.402 -15.273   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.800 -18.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.475 -18.896   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.133 -18.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.808 -18.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.466 -18.171   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.140 -18.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.799 -18.201   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.473 -18.985   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.131 -18.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.806 -19.015   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.464 -18.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.139 -19.045   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.797 -18.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.472 -19.075   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.130 -18.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.805 -19.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.462 -18.350   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.137 -19.134   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      27.904 -20.460   0.000  0.00  0.00           N+0
HETATM   36  H   UNK     0      30.947 -20.405   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      29.517 -16.738   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      26.822 -16.793   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -1.438 -20.460   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.104 -21.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.230 -20.460   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.564 -21.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.897 -20.460   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.231 -21.230   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.565 -20.460   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.898 -21.230   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.232 -20.460   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.566 -21.230   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.899 -20.460   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.233 -21.230   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.567 -20.460   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.900 -21.230   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.234 -20.460   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.568 -21.230   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.901 -20.460   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.235 -21.230   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.569 -20.460   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.903 -21.230   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.236 -20.460   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.570 -21.230   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      26.570 -22.770   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.771 -21.230   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.105 -20.460   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   60                                                       
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   40   62                                                       
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   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   35   61                                                  
CONECT   61   60                                                            
CONECT   62   39   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END
Download

3D PDB for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

COMPND    HMDB0000024
HETATM    1  C1  UNL     1       5.104  -3.822  -4.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.813  -3.170  -3.551  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.657  -4.033  -4.008  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.369  -3.426  -3.503  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.107  -2.048  -3.988  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.004  -1.897  -5.470  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.109  -2.700  -6.088  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.464  -2.276  -5.500  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.508  -3.121  -6.174  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.908  -2.856  -5.724  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.084  -3.103  -4.240  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.477  -2.857  -3.775  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.009  -1.487  -3.968  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.291  -0.404  -3.283  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.894   0.382  -2.379  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.203   1.486  -1.667  1.00  0.00           C  
HETATM   17  O1  UNL     1      -6.084   2.574  -1.519  1.00  0.00           O  
HETATM   18  C17 UNL     1      -4.604   1.078  -0.353  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.014   2.232   0.391  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.594   1.859   1.653  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.084   2.953   2.353  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.787   2.741   2.782  1.00  0.00           O  
HETATM   23  C20 UNL     1      -1.234   3.902   3.290  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.623   3.607   4.667  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.065   4.777   5.176  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.216   5.039   3.433  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.615   5.985   4.265  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.416   4.506   4.195  1.00  0.00           C  
HETATM   29  O6  UNL     1      -4.430   5.456   4.276  1.00  0.00           O  
HETATM   30  S1  UNL     1      -4.757   5.980   5.809  1.00  0.00           S  
HETATM   31  O7  UNL     1      -3.631   5.615   6.738  1.00  0.00           O  
HETATM   32  O8  UNL     1      -6.006   5.313   6.308  1.00  0.00           O  
HETATM   33  O9  UNL     1      -4.989   7.639   5.896  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.918   3.199   3.622  1.00  0.00           C  
HETATM   35  O10 UNL     1      -3.684   2.110   4.455  1.00  0.00           O  
HETATM   36  N1  UNL     1      -3.715  -0.025  -0.596  1.00  0.00           N  
HETATM   37  C25 UNL     1      -3.748  -1.243   0.121  1.00  0.00           C  
HETATM   38  O11 UNL     1      -4.554  -1.445   1.057  1.00  0.00           O  
HETATM   39  C26 UNL     1      -2.808  -2.372  -0.225  1.00  0.00           C  
HETATM   40  C27 UNL     1      -3.030  -3.552   0.638  1.00  0.00           C  
HETATM   41  C28 UNL     1      -2.727  -3.471   2.079  1.00  0.00           C  
HETATM   42  C29 UNL     1      -1.344  -3.374   2.534  1.00  0.00           C  
HETATM   43  C30 UNL     1      -0.388  -2.332   2.226  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.703  -0.930   2.637  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.486  -0.054   2.375  1.00  0.00           C  
HETATM   46  C33 UNL     1       0.960   0.115   0.995  1.00  0.00           C  
HETATM   47  C34 UNL     1      -0.016   0.811   0.085  1.00  0.00           C  
HETATM   48  C35 UNL     1       0.640   0.932  -1.292  1.00  0.00           C  
HETATM   49  C36 UNL     1      -0.245   1.666  -2.250  1.00  0.00           C  
HETATM   50  C37 UNL     1       0.369   1.863  -3.565  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.397   2.851  -3.783  1.00  0.00           C  
HETATM   52  C39 UNL     1       2.618   3.042  -3.012  1.00  0.00           C  
HETATM   53  C40 UNL     1       2.434   3.681  -1.691  1.00  0.00           C  
HETATM   54  C41 UNL     1       3.739   3.826  -0.914  1.00  0.00           C  
HETATM   55  C42 UNL     1       4.411   2.504  -0.657  1.00  0.00           C  
HETATM   56  C43 UNL     1       5.682   2.759   0.132  1.00  0.00           C  
HETATM   57  C44 UNL     1       6.418   1.456   0.408  1.00  0.00           C  
HETATM   58  C45 UNL     1       7.657   1.793   1.192  1.00  0.00           C  
HETATM   59  C46 UNL     1       8.476   0.566   1.519  1.00  0.00           C  
HETATM   60  C47 UNL     1       7.734  -0.450   2.330  1.00  0.00           C  
HETATM   61  C48 UNL     1       8.650  -1.612   2.588  1.00  0.00           C  
HETATM   62  H1  UNL     1       5.935  -3.061  -4.053  1.00  0.00           H  
HETATM   63  H2  UNL     1       4.915  -4.196  -5.105  1.00  0.00           H  
HETATM   64  H3  UNL     1       5.421  -4.660  -3.441  1.00  0.00           H  
HETATM   65  H4  UNL     1       3.735  -2.133  -3.939  1.00  0.00           H  
HETATM   66  H5  UNL     1       3.884  -3.112  -2.455  1.00  0.00           H  
HETATM   67  H6  UNL     1       2.669  -4.122  -5.112  1.00  0.00           H  
HETATM   68  H7  UNL     1       2.753  -5.039  -3.555  1.00  0.00           H  
HETATM   69  H8  UNL     1       0.509  -4.118  -3.621  1.00  0.00           H  
HETATM   70  H9  UNL     1       1.499  -3.347  -2.382  1.00  0.00           H  
HETATM   71  H10 UNL     1       1.900  -1.374  -3.617  1.00  0.00           H  
HETATM   72  H11 UNL     1       0.174  -1.691  -3.463  1.00  0.00           H  
HETATM   73  H12 UNL     1       1.974  -2.159  -5.935  1.00  0.00           H  
HETATM   74  H13 UNL     1       0.811  -0.830  -5.700  1.00  0.00           H  
HETATM   75  H14 UNL     1      -0.150  -2.418  -7.163  1.00  0.00           H  
HETATM   76  H15 UNL     1       0.023  -3.780  -6.041  1.00  0.00           H  
HETATM   77  H16 UNL     1      -1.572  -1.205  -5.770  1.00  0.00           H  
HETATM   78  H17 UNL     1      -1.477  -2.413  -4.411  1.00  0.00           H  
HETATM   79  H18 UNL     1      -2.244  -4.196  -6.077  1.00  0.00           H  
HETATM   80  H19 UNL     1      -2.448  -2.894  -7.266  1.00  0.00           H  
HETATM   81  H20 UNL     1      -4.566  -3.558  -6.269  1.00  0.00           H  
HETATM   82  H21 UNL     1      -4.222  -1.834  -6.013  1.00  0.00           H  
HETATM   83  H22 UNL     1      -3.883  -4.199  -4.084  1.00  0.00           H  
HETATM   84  H23 UNL     1      -3.359  -2.560  -3.633  1.00  0.00           H  
HETATM   85  H24 UNL     1      -5.499  -3.113  -2.677  1.00  0.00           H  
HETATM   86  H25 UNL     1      -6.168  -3.586  -4.249  1.00  0.00           H  
HETATM   87  H26 UNL     1      -6.079  -1.268  -5.055  1.00  0.00           H  
HETATM   88  H27 UNL     1      -7.067  -1.482  -3.610  1.00  0.00           H  
HETATM   89  H28 UNL     1      -4.248  -0.195  -3.478  1.00  0.00           H  
HETATM   90  H29 UNL     1      -6.962   0.164  -2.183  1.00  0.00           H  
HETATM   91  H30 UNL     1      -4.357   1.862  -2.296  1.00  0.00           H  
HETATM   92  H31 UNL     1      -6.503   2.566  -0.644  1.00  0.00           H  
HETATM   93  H32 UNL     1      -5.454   0.700   0.311  1.00  0.00           H  
HETATM   94  H33 UNL     1      -3.176   2.722  -0.181  1.00  0.00           H  
HETATM   95  H34 UNL     1      -4.782   3.013   0.503  1.00  0.00           H  
HETATM   96  H35 UNL     1      -3.151   3.832   1.680  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.347   4.205   2.669  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.222   2.894   4.498  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.365   3.205   5.378  1.00  0.00           H  
HETATM  100  H39 UNL     1       0.890   4.893   4.900  1.00  0.00           H  
HETATM  101  H40 UNL     1      -2.465   5.551   2.505  1.00  0.00           H  
HETATM  102  H41 UNL     1      -0.882   6.449   3.763  1.00  0.00           H  
HETATM  103  H42 UNL     1      -3.069   4.313   5.232  1.00  0.00           H  
HETATM  104  H43 UNL     1      -5.457   7.891   5.054  1.00  0.00           H  
HETATM  105  H44 UNL     1      -5.000   3.239   3.372  1.00  0.00           H  
HETATM  106  H45 UNL     1      -3.915   1.303   3.935  1.00  0.00           H  
HETATM  107  H46 UNL     1      -3.013   0.093  -1.356  1.00  0.00           H  
HETATM  108  H47 UNL     1      -3.060  -2.667  -1.275  1.00  0.00           H  
HETATM  109  H48 UNL     1      -1.790  -2.009  -0.257  1.00  0.00           H  
HETATM  110  H49 UNL     1      -2.378  -4.381   0.194  1.00  0.00           H  
HETATM  111  H50 UNL     1      -4.094  -3.936   0.465  1.00  0.00           H  
HETATM  112  H51 UNL     1      -3.411  -2.716   2.578  1.00  0.00           H  
HETATM  113  H52 UNL     1      -3.144  -4.448   2.526  1.00  0.00           H  
HETATM  114  H53 UNL     1      -1.301  -3.537   3.688  1.00  0.00           H  
HETATM  115  H54 UNL     1      -0.826  -4.376   2.223  1.00  0.00           H  
HETATM  116  H55 UNL     1       0.004  -2.326   1.177  1.00  0.00           H  
HETATM  117  H56 UNL     1       0.569  -2.586   2.815  1.00  0.00           H  
HETATM  118  H57 UNL     1      -0.925  -0.890   3.721  1.00  0.00           H  
HETATM  119  H58 UNL     1      -1.562  -0.489   2.078  1.00  0.00           H  
HETATM  120  H59 UNL     1       1.335  -0.487   2.985  1.00  0.00           H  
HETATM  121  H60 UNL     1       0.221   0.953   2.817  1.00  0.00           H  
HETATM  122  H61 UNL     1       1.256  -0.854   0.503  1.00  0.00           H  
HETATM  123  H62 UNL     1       1.914   0.718   0.963  1.00  0.00           H  
HETATM  124  H63 UNL     1      -0.902   0.171  -0.037  1.00  0.00           H  
HETATM  125  H64 UNL     1      -0.256   1.819   0.488  1.00  0.00           H  
HETATM  126  H65 UNL     1       0.571  -0.167  -1.671  1.00  0.00           H  
HETATM  127  H66 UNL     1       1.692   1.115  -1.293  1.00  0.00           H  
HETATM  128  H67 UNL     1      -0.626   2.620  -1.787  1.00  0.00           H  
HETATM  129  H68 UNL     1      -1.215   1.086  -2.406  1.00  0.00           H  
HETATM  130  H69 UNL     1      -0.481   2.029  -4.362  1.00  0.00           H  
HETATM  131  H70 UNL     1       0.734   0.829  -3.983  1.00  0.00           H  
HETATM  132  H71 UNL     1       0.825   3.880  -3.846  1.00  0.00           H  
HETATM  133  H72 UNL     1       1.665   2.764  -4.927  1.00  0.00           H  
HETATM  134  H73 UNL     1       3.256   2.112  -2.956  1.00  0.00           H  
HETATM  135  H74 UNL     1       3.284   3.747  -3.613  1.00  0.00           H  
HETATM  136  H75 UNL     1       2.196   4.795  -1.957  1.00  0.00           H  
HETATM  137  H76 UNL     1       1.661   3.397  -1.020  1.00  0.00           H  
HETATM  138  H77 UNL     1       4.380   4.543  -1.440  1.00  0.00           H  
HETATM  139  H78 UNL     1       3.451   4.306   0.050  1.00  0.00           H  
HETATM  140  H79 UNL     1       4.759   2.097  -1.646  1.00  0.00           H  
HETATM  141  H80 UNL     1       3.765   1.759  -0.204  1.00  0.00           H  
HETATM  142  H81 UNL     1       6.346   3.453  -0.405  1.00  0.00           H  
HETATM  143  H82 UNL     1       5.373   3.204   1.093  1.00  0.00           H  
HETATM  144  H83 UNL     1       5.713   0.805   0.961  1.00  0.00           H  
HETATM  145  H84 UNL     1       6.710   0.991  -0.578  1.00  0.00           H  
HETATM  146  H85 UNL     1       7.372   2.251   2.150  1.00  0.00           H  
HETATM  147  H86 UNL     1       8.273   2.473   0.585  1.00  0.00           H  
HETATM  148  H87 UNL     1       8.871   0.084   0.604  1.00  0.00           H  
HETATM  149  H88 UNL     1       9.337   0.912   2.129  1.00  0.00           H  
HETATM  150  H89 UNL     1       6.820  -0.821   1.814  1.00  0.00           H  
HETATM  151  H90 UNL     1       7.370  -0.007   3.287  1.00  0.00           H  
HETATM  152  H91 UNL     1       9.726  -1.365   2.451  1.00  0.00           H  
HETATM  153  H92 UNL     1       8.381  -2.425   1.879  1.00  0.00           H  
HETATM  154  H93 UNL     1       8.454  -2.031   3.610  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   15   89
CONECT   15   16   90
CONECT   16   17   18   91
CONECT   17   92
CONECT   18   19   36   93
CONECT   19   20   94   95
CONECT   20   21
CONECT   21   22   34   96
CONECT   22   23
CONECT   23   24   26   97
CONECT   24   25   98   99
CONECT   25  100
CONECT   26   27   28  101
CONECT   27  102
CONECT   28   29   34  103
CONECT   29   30
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33  104
CONECT   34   35  105
CONECT   35  106
CONECT   36   37  107
CONECT   37   38   38   39
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44   45  118  119
CONECT   45   46  120  121
CONECT   46   47  122  123
CONECT   47   48  124  125
CONECT   48   49  126  127
CONECT   49   50  128  129
CONECT   50   51  130  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  152  153  154
END
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SMILES for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

[H][C@@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(O)(=O)=O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC
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INCHI for HMDB0000024 (3-O-Sulfogalactosylceramide (d18:1/24:0))

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-O-Sulphogalactosylceramide (D18:1/24:0)Generator
Chemical FormulaC48H93NO11S
Average Molecular Weight892.33
Monoisotopic Molecular Weight891.646933993
IUPAC Name[(2R,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 NameC24 sulfatide
CAS Registry Number151122-71-3
SMILES
[H][C@@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(O)(=O)=O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[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 KeyMEAZTWJVOWHKJM-YQTIZROBSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial application
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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/24:0) 10V, Negative-QTOFsplash10-0006-0010000090-4009dca32137df81dfe12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/24:0) 20V, Negative-QTOFsplash10-000x-2093004070-440431caa30e54f5b02f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/24:0) 40V, Negative-QTOFsplash10-052b-9115315000-b669e31b7b81f310731f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/24:0) 10V, Positive-QTOFsplash10-000x-3001009080-1e911bc6ce858fa130922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/24:0) 20V, Positive-QTOFsplash10-001i-4011009010-ee22cc729d52a1645af62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Sulfogalactosylceramide (d18:1/24:0) 40V, Positive-QTOFsplash10-06dl-7951023000-4afdf97295dee65586e42021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Lysosome
Biospecimen Locations
  • Urine
Tissue Locations
  • Brain
  • Kidney
  • Neuron
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.205 (0.07-0.34) umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified12.7 (1.2-24.2) umol/mmol creatinineAdult (>18 years old)BothMetachromatic Leukodystrophy (MLD) details
Associated Disorders and Diseases
Disease References
Metachromatic leukodystrophy
  1. Natowicz MR, Prence EM, Chaturvedi P, Newburg DS: Urine sulfatides and the diagnosis of metachromatic leukodystrophy. Clin Chem. 1996 Feb;42(2):232-8. [PubMed:8595716 ]
Associated OMIM IDs
  • 250100 (Metachromatic leukodystrophy)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24823255
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24779585
PDB IDNot Available
ChEBI ID188340
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000013
Good Scents IDNot Available
References
Synthesis ReferenceHakomori, Senichiro; Ishimoda, Taiko; Nakamura, Kiyoshi. Separation and characterization of two sulfatides of brain. Journal of Biochemistry (Tokyo, Japan) (1962), 52 468-9.
Material Safety Data Sheet (MSDS)Not Available
General References

Only showing the first 10 proteins. There are 71 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. Arylsulfatase D
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ARSD
Uniprot ID:
P51689
Molecular weight:
64859.3
Enzyme Details
3. 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
4. Arylsulfatase A
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes cerebroside sulfate.
Gene Name:
ARSA
Uniprot ID:
P15289
Molecular weight:
53805.87
Enzyme Details
5. Arylsulfatase E
General function:
Involved in catalytic activity
Specific function:
May be essential for the correct composition of cartilage and bone matrix during development. Has no activity toward steroid sulfates
Gene Name:
ARSE
Uniprot ID:
P51690
Molecular weight:
65668.4
Enzyme Details
6. 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
7. 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
8. 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
9. 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
10. 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

Only showing the first 10 proteins. There are 71 proteins in total.

Show all enzymes and transporters