LIPID MAPS

Structure Database (LMSD)

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Common Name

Lysosulfatide

Systematic Name

1-β-(3'-sulfo)-glucosyl-sphing-4-enine

Synonyms

Sphingosine-1-galactoside-3-sulfate

LM ID

LMSP01060004

Formula

C₂₄H₄₇NO₁₀S

Exact Mass

Calculate m/z

541.292071

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Accumulation of lysosulfatide (sulfogalactosylsphingosine) in tissues of a boy with metachromatic leukodystrophy.,
Biochem Biophys Res Commun, 1989

Pubmed ID: 2539117

String Representations

InChiKey (Click to copy)

BXSULSOCJNTUJS-YTBMLWRQSA-N

InChi (Click to copy)

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)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1

SMILES (Click to copy)

[H][C@](O)([C@@]([H])(N)CO[C@H]1[C@H](O)[C@@H](OS(=O)(O)=O)[C@@H](O)[C@@H](CO)O1)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID

60372

PubChem CID

6540644

PDB ID

SGF

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 1

Aromatic Rings

Rotatable Bonds 20

Van der Waals Molecular Volume 526.17

Topological Polar Surface Area 191.07

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 11

logP 5.40

Molar Refractivity 138.81

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Created at

4th Dec 2023

Updated at