CHEBI:488147 - (23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid

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ChEBI Name (23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
ChEBI ID CHEBI:488147
ChEBI ASCII Name (23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
Definition A trihydroxy-5β-cholanic acid in which the three hydroxy groups are located at positions 3α, 7α and 12α together with a methyl substituent, with S-configuration, at position 23.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C25H42O5
Net Charge 0
Average Mass 422.59800
Monoisotopic Mass 422.30322
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
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
ChEBI Ontology
Outgoing (23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:488147) has functional parent cholic acid (CHEBI:16359)
(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:488147) is a trihydroxy-5β-cholanic acid (CHEBI:27114)
Synonym Source
(23S)-methylcholic acid ChEBI
Registry Number Type Source
11161143 Reaxys Registry Number Reaxys
Last Modified
23 April 2013