CHEBI:206041 - 16alpha-hydroxy-3-oxo-24-methyllanosta-5,7,9(11),24(31)-tetraen-21-oic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 16alpha-hydroxy-3-oxo-24-methyllanosta-5,7,9(11),24(31)-tetraen-21-oic acid
ChEBI ID CHEBI:206041
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H44O4
Net Charge 0
Average Mass 480.689
Monoisotopic Mass 480.32396
InChI InChI=1S/C31H44O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11-13,18,20,23,26,32H,3,9-10,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,26+,29-,30-,31+/m1/s1
InChIKey KYMRBBLOALEVRA-OXRYRGBHSA-N
SMILES O=C1C(C2=CC=C3[C@]4([C@]([C@@H]([C@H](C(=O)O)CCC(=C)C(C)C)[C@@H](C4)O)(C)CC=C3[C@@]2(C)CC1)C)(C)C
Metabolite of Species Details
Wolfiporia cocos (NCBI:txid81056) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 16alpha-hydroxy-3-oxo-24-methyllanosta-5,7,9(11),24(31)-tetraen-21-oic acid (CHEBI:206041) is a bile acid (CHEBI:3098)
IUPAC Name
(2R)-2-[(10R,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Manual Xref Database
76789867 ChemSpider
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