CHEBI:206065 - 3alpha,16alpha-dihydroxy-7-oxo-24-methyllanosta-8,24(31)-dien-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 3alpha,16alpha-dihydroxy-7-oxo-24-methyllanosta-8,24(31)-dien-21-oic acid
ChEBI ID CHEBI:206065
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H48O5
Net Charge 0
Average Mass 500.720
Monoisotopic Mass 500.35017
InChI InChI=1S/C31H48O5/c1-17(2)18(3)9-10-19(27(35)36)25-22(33)16-31(8)26-20(11-14-30(25,31)7)29(6)13-12-24(34)28(4,5)23(29)15-21(26)32/h17,19,22-25,33-34H,3,9-16H2,1-2,4-8H3,(H,35,36)/t19-,22-,23+,24-,25+,29-,30-,31+/m1/s1
InChIKey KOLFIFZLJIHNHF-NEAGZGJDSA-N
SMILES O=C1C2=C([C@]3(CC[C@H](C([C@@H]3C1)(C)C)O)C)CC[C@]4([C@]2(C[C@@H](O)[C@@H]4[C@H](C(=O)O)CCC(=C)C(C)C)C)C
Metabolite of Species Details
Wolfiporia cocos (NCBI:txid81056) See: PubMed
ChEBI Ontology
Outgoing 3alpha,16alpha-dihydroxy-7-oxo-24-methyllanosta-8,24(31)-dien-21-oic acid (CHEBI:206065) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Manual Xref Database
78441623 ChemSpider
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