CHEBI:95125 - 4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

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ChEBI Name 4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
ChEBI ID CHEBI:95125
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H34O5
Net Charge 0
Average Mass 402.525
Monoisotopic Mass 402.24062
InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13?,14-,16+,17?,18?,22?,23-,24+/m0/s1
InChIKey OHXPGWPVLFPUSM-IWYXHJQRSA-N
SMILES CC(CCC(=O)O)[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CHEBI:95125) is a bile acid (CHEBI:3098)
Manual Xref Database
LSM-6391 LINCS
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