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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:28:54 UTC

Update Date

2021-09-26 23:08:10 UTC

HMDB ID

HMDB0254273

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lysosulfatide

Description

Lysosulfatide 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. Based on a literature review a significant number of articles have been published on Lysosulfatide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lysosulfatide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lysosulfatide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112115292D          

 36 36  0  0  0  0            999 V2000
   -2.1177  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381  -10.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887  -11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919  -11.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715  -11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274  -10.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069  -10.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101  -10.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370  -11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724  -10.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520  -10.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079   -9.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874   -8.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0433   -8.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229   -7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2906   -9.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111   -9.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9143   -9.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584  -10.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2261   -8.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788   -7.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584   -6.8168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5379   -6.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284   -7.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4883   -6.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -7.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -9.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401  -11.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 17 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END

HMDB0254273
     RDKit          3D
Lysosulfatide
 83 83  0  0  0  0  0  0  0  0999 V2000
    8.6887   -1.7151   -3.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2535   -0.4542   -3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -0.4167   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6806    0.9296    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    1.1003    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.0787    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    0.4141    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.5518    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.9295    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    0.1379    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3997    0.6285    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5271   -1.7192    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -0.7196    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6395   -0.9364   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3151   -0.5351    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.3085    3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.3908    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.0189    4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    2.0438    3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.6739    3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2028   -0.6466    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.8769    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
M  END

  Mrv1652309112115292D          

 36 36  0  0  0  0            999 V2000
   -2.1177  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381  -10.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887  -11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919  -11.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715  -11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274  -10.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069  -10.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5111   -9.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5379   -6.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284   -7.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4883   -6.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -7.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -9.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401  -11.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 17 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254273

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=CC(O)C(N)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)

> <INCHI_KEY>
BXSULSOCJNTUJS-UHFFFAOYSA-N

> <FORMULA>
C24H47NO10S

> <MOLECULAR_WEIGHT>
541.7

> <EXACT_MASS>
541.292067891

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.92911975432963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(2-amino-3-hydroxyoctadec-4-en-1-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8412104106038076

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.241743397046424

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.821703446816131

> <JCHEM_PKA_STRONGEST_BASIC>
9.12183363242376

> <JCHEM_POLAR_SURFACE_AREA>
189.0

> <JCHEM_REFRACTIVITY>
134.29709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254273
     RDKit          3D
Lysosulfatide
 83 83  0  0  0  0  0  0  0  0999 V2000
    8.6887   -1.7151   -3.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2535   -0.4542   -3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -0.4167   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    0.7826   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    0.9296    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    1.1003    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.0787    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    0.4141    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.5518    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.9295    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    0.1379    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.0873    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.9400    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -0.2440    3.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    0.0904    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.2011    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.6285    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.6181    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -1.7832    2.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -1.7192    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -0.7196    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.7059   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    0.4278   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    1.3513   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    2.3192   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    1.6558   -4.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587    0.6218   -2.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035    1.5267   -3.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745   -0.1360   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8016   -0.8442   -1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1863   -0.2575   -1.0490 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.5278   -1.0999    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8750    1.1246   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4450   -0.1895   -2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395   -0.9364   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -0.8371    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314   -1.4896   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011   -2.4806   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899   -2.0777   -4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372   -0.4878   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    0.3935   -3.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0175   -1.3267   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760   -0.4114   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2580    0.6896   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9931    1.7244   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710    1.8342    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1755    0.0746    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4300    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.0787    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -0.9127    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.0257   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.2989    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -0.5351    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.3085    3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.3908    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.0189    4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    2.0438    3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.6739    3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -0.8579    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -0.6466    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.8769    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.1194    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -1.8946    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.0133    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.6142    3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.0100    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    1.2379    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -2.3947    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -1.5860    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415   -2.7458    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.4766   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -2.7286   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -1.5693   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    1.9250   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    2.8396   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651    3.0808   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    1.3916   -4.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   -0.0601   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9187    1.1452   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0089    0.6644   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3202   -0.1083   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -2.0203   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -1.3724    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 29 35  1  0
 35 36  1  0
 35 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.953 -20.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.498 -19.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.121 -20.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.286 -21.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.741 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.905 -21.798   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.360 -21.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.651 -19.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.106 -19.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.270 -20.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.726 -19.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.890 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.345 -20.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.509 -21.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.964 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.255 -19.278   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.710 -18.774   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.001 -17.261   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.457 -16.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.748 -15.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.203 -14.741   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.367 -15.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.076 -17.261   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.621 -17.766   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.240 -18.270   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.949 -19.782   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.822 -15.245   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.494 -13.229   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      21.949 -12.725   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      23.404 -12.221   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      22.453 -14.180   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      21.445 -11.270   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.583 -14.237   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      14.091 -18.270   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      16.128 -21.798   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   21                                                            
CONECT   35   17                                                            
CONECT   36   16                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0254273
HETATM    1  C1  UNL     1       8.689  -1.715  -3.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.253  -0.454  -3.072  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.639  -0.417  -1.632  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.119   0.783  -0.915  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.681   0.930   0.465  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.291   1.100   0.890  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.271   0.079   0.629  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.881   0.414   1.218  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.866   0.552   2.681  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.621   0.929   3.350  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.388   0.138   3.296  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.680  -0.087   2.031  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.423  -0.940   2.302  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.480  -0.244   3.218  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.707   0.090   2.853  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.259  -0.201   1.525  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.400   0.628   1.377  1.00  0.00           O  
HETATM   18  C17 UNL     1      -2.789  -1.618   1.405  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.760  -1.783   2.475  1.00  0.00           N  
HETATM   20  C18 UNL     1      -3.527  -1.719   0.088  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.466  -0.720   0.060  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.232  -0.706  -1.130  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.898   0.428  -1.788  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.860   1.351  -2.049  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.289   2.319  -3.097  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.954   1.656  -4.255  1.00  0.00           O  
HETATM   27  C22 UNL     1      -7.059   0.622  -2.644  1.00  0.00           C  
HETATM   28  O5  UNL     1      -8.004   1.527  -3.138  1.00  0.00           O  
HETATM   29  C23 UNL     1      -7.675  -0.136  -1.483  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.802  -0.844  -1.830  1.00  0.00           O  
HETATM   31  S1  UNL     1     -10.186  -0.258  -1.049  1.00  0.00           S  
HETATM   32  O7  UNL     1     -10.528  -1.100   0.146  1.00  0.00           O  
HETATM   33  O8  UNL     1      -9.875   1.125  -0.537  1.00  0.00           O  
HETATM   34  O9  UNL     1     -11.445  -0.190  -2.140  1.00  0.00           O  
HETATM   35  C24 UNL     1      -6.640  -0.936  -0.755  1.00  0.00           C  
HETATM   36  O10 UNL     1      -6.821  -0.837   0.645  1.00  0.00           O  
HETATM   37  H1  UNL     1       7.631  -1.490  -4.015  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.601  -2.481  -2.896  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.290  -2.078  -4.549  1.00  0.00           H  
HETATM   40  H4  UNL     1      10.337  -0.488  -2.972  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.860   0.394  -3.656  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.018  -1.327  -1.143  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.576  -0.411  -1.842  1.00  0.00           H  
HETATM   44  H8  UNL     1      10.258   0.690  -0.889  1.00  0.00           H  
HETATM   45  H9  UNL     1       8.993   1.724  -1.534  1.00  0.00           H  
HETATM   46  H10 UNL     1       9.271   1.834   0.894  1.00  0.00           H  
HETATM   47  H11 UNL     1       9.175   0.075   1.057  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.279   1.430   1.991  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.928   2.079   0.399  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.534  -0.913   1.031  1.00  0.00           H  
HETATM   51  H15 UNL     1       6.014   0.026  -0.474  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.480   1.299   0.728  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.315  -0.535   0.954  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.657   1.308   3.026  1.00  0.00           H  
HETATM   55  H19 UNL     1       5.248  -0.391   3.196  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.875   1.019   4.474  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.364   2.044   3.149  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.641   0.674   3.986  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.485  -0.858   3.819  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.203  -0.647   1.261  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.255   0.877   1.650  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.039  -1.119   1.320  1.00  0.00           H  
HETATM   63  H27 UNL     1       0.822  -1.895   2.728  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.125  -0.013   4.239  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.310   0.614   3.622  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.542   0.010   0.710  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.245   1.238   0.606  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.034  -2.395   1.521  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.341  -1.586   3.394  1.00  0.00           H  
HETATM   70  H34 UNL     1      -4.142  -2.746   2.378  1.00  0.00           H  
HETATM   71  H35 UNL     1      -2.761  -1.477  -0.705  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.923  -2.729  -0.094  1.00  0.00           H  
HETATM   73  H37 UNL     1      -4.821  -1.569  -1.730  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.223   1.925  -1.179  1.00  0.00           H  
HETATM   75  H39 UNL     1      -4.408   2.840  -2.707  1.00  0.00           H  
HETATM   76  H40 UNL     1      -6.065   3.081  -3.314  1.00  0.00           H  
HETATM   77  H41 UNL     1      -5.749   1.392  -4.796  1.00  0.00           H  
HETATM   78  H42 UNL     1      -6.756  -0.060  -3.464  1.00  0.00           H  
HETATM   79  H43 UNL     1      -8.919   1.145  -3.121  1.00  0.00           H  
HETATM   80  H44 UNL     1      -8.009   0.664  -0.758  1.00  0.00           H  
HETATM   81  H45 UNL     1     -12.320  -0.108  -1.646  1.00  0.00           H  
HETATM   82  H46 UNL     1      -6.882  -2.020  -0.971  1.00  0.00           H  
HETATM   83  H47 UNL     1      -7.644  -1.372   0.872  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   15   64
CONECT   15   16   65
CONECT   16   17   18   66
CONECT   17   67
CONECT   18   19   20   68
CONECT   19   69   70
CONECT   20   21   71   72
CONECT   21   22
CONECT   22   23   35   73
CONECT   23   24
CONECT   24   25   27   74
CONECT   25   26   75   76
CONECT   26   77
CONECT   27   28   29   78
CONECT   28   79
CONECT   29   30   35   80
CONECT   30   31
CONECT   31   32   32   33   33
CONECT   31   34
CONECT   34   81
CONECT   35   36   82
CONECT   36   83
END

HMDB0254273
     RDKit          3D
Lysosulfatide
 83 83  0  0  0  0  0  0  0  0999 V2000
    8.6887   -1.7151   -3.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2535   -0.4542   -3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -0.4167   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    0.7826   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    0.9296    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    1.1003    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.0787    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    0.4141    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.5518    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.9295    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    0.1379    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.0873    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.9400    2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -0.2440    3.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    0.0904    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.2011    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.6285    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.6181    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -1.7832    2.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -1.7192    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -0.7196    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.7059   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    0.4278   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    1.3513   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    2.3192   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    1.6558   -4.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587    0.6218   -2.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035    1.5267   -3.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745   -0.1360   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8016   -0.8442   -1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1863   -0.2575   -1.0490 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.5278   -1.0999    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8750    1.1246   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4450   -0.1895   -2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395   -0.9364   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -0.8371    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314   -1.4896   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011   -2.4806   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899   -2.0777   -4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372   -0.4878   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    0.3935   -3.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0175   -1.3267   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760   -0.4114   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2580    0.6896   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9931    1.7244   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710    1.8342    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1755    0.0746    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4300    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.0787    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -0.9127    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.0257   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.2989    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -0.5351    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.3085    3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.3908    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.0189    4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    2.0438    3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.6739    3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -0.8579    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -0.6466    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.8769    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.1194    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -1.8946    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.0133    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.6142    3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.0100    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    1.2379    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -2.3947    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -1.5860    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415   -2.7458    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.4766   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -2.7286   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -1.5693   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    1.9250   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    2.8396   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651    3.0808   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    1.3916   -4.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   -0.0601   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9187    1.1452   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0089    0.6644   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3202   -0.1083   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -2.0203   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -1.3724    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 29 35  1  0
 35 36  1  0
 35 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lysosulphatide	Generator

Chemical Formula

C₂₄H₄₇NO₁₀S

Average Molecular Weight

541.7

Monoisotopic Molecular Weight

541.292067891

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC=CC(O)C(N)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O

InChI Identifier

InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)

InChI Key

BXSULSOCJNTUJS-UHFFFAOYSA-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
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Primary amine
Alcohol
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.65	ALOGPS
logP	1.84	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	134.3 m³·mol⁻¹	ChemAxon
Polarizability	60.93 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.153	30932474
DeepCCS	[M-H]-	226.97	30932474
DeepCCS	[M-2H]-	262.407	30932474
DeepCCS	[M+Na]+	238.573	30932474
AllCCS	[M+H]+	234.9	32859911
AllCCS	[M+H-H2O]+	233.6	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M+Na]+	236.5	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	230.5	32859911
AllCCS	[M+HCOO]-	233.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysosulfatide	CCCCCCCCCCCCCC=CC(O)C(N)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O	5433.9	Standard polar	33892256
Lysosulfatide	CCCCCCCCCCCCCC=CC(O)C(N)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O	3707.1	Standard non polar	33892256
Lysosulfatide	CCCCCCCCCCCCCC=CC(O)C(N)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O	4007.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysosulfatide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysosulfatide 10V, Positive-QTOF	splash10-006x-0020090000-dace7dd80b1b1538337d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysosulfatide 20V, Positive-QTOF	splash10-01q9-3091230000-610c327606e8c22dec82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysosulfatide 40V, Positive-QTOF	splash10-05nf-9110000000-9e419b860f9a6735ff01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysosulfatide 10V, Negative-QTOF	splash10-0006-0000090000-fe11cc6a5795756303ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysosulfatide 20V, Negative-QTOF	splash10-0006-2080290000-b778337bed43487dda64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysosulfatide 40V, Negative-QTOF	splash10-0a5a-9110000000-924aaebe13ad65c138b6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2684575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3441849

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lysosulfatide (HMDB0254273)

MOL for HMDB0254273 (Lysosulfatide)

3D MOL for HMDB0254273 (Lysosulfatide)

3D SDF for HMDB0254273 (Lysosulfatide)

3D-SDF for HMDB0254273 (Lysosulfatide)

PDB for HMDB0254273 (Lysosulfatide)

3D PDB for HMDB0254273 (Lysosulfatide)

SMILES for HMDB0254273 (Lysosulfatide)

INCHI for HMDB0254273 (Lysosulfatide)

Structure for HMDB0254273 (Lysosulfatide)

3D Structure for HMDB0254273 (Lysosulfatide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra