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(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_488147

A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23.

Term info

Label

(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid

database cross reference
Subsets

3_STAR

charge

0

formula

C25H42O5

has obo namespace

chebi_ontology

has related synonym

(23S)-methylcholic acid

id

CHEBI:488147

inchi

InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1

inchikey

XKZHNFLHDHLLRG-WKZZHUGKSA-N

mass

422.59800

monoisotopicmass

422.30322

smiles

[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O