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

ChEBI IDCHEBI:206041
ChEBI Name16alpha-hydroxy-3-oxo-24-methyllanosta-5,7,9(11),24(31)-tetraen-21-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O4
Net Charge0
Average Mass480.689
Monoisotopic Mass480.32396
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC=C4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIInChI=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
InChIKeyKYMRBBLOALEVRA-OXRYRGBHSA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - PubMed (27808511)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
76789867ChemSpider