LIPID MAPS

Structure Database (LMSD)

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Common Name

Chenodeoxycholic acid 3-sulfate

Systematic Name

3α,7α-Dihydroxy-5β-cholan-24-oic acid 3-sulfate

Synonyms

CDCA-3S

LM ID

LMST05020024

Formula

C₂₄H₄₀O₇S

Exact Mass

Calculate m/z

472.249477

Sum Composition

ST 24:1;O4;S

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Measurement of sulfated and nonsulfated bile acids in human serum and urine.,
J Lipid Res, 1974

Pubmed ID: 4832755

String Representations

InChiKey (Click to copy)

WHMOBEGYTDWMIG-BSWAIDMHSA-N

InChi (Click to copy)

InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

SMILES (Click to copy)

[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]

Other Databases

HMDB ID

HMDB0002586

CHEBI ID

89060

PubChem CID

21252312

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 451.72

Topological Polar Surface Area 121.13

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 7

logP 6.13

Molar Refractivity 119.99

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Created at

Updated at

9th Aug 2024