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CHEBI:206065 - 3alpha,16alpha-dihydroxy-7-oxo-24-methyllanosta-8,24(31)-dien-21-oic acid

Default Structure
ChEBI IDCHEBI:206065
ChEBI Name3alpha,16alpha-dihydroxy-7-oxo-24-methyllanosta-8,24(31)-dien-21-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O5
Net Charge0
Average Mass500.720
Monoisotopic Mass500.35017
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O)C(C)C
InChIInChI=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
InChIKeyKOLFIFZLJIHNHF-NEAGZGJDSA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - PubMed (27808511)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78441623ChemSpider