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CHEBI:202628 - Quercinic acid B

Default Structure
ChEBI IDCHEBI:202628
ChEBI NameQuercinic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O4
Net Charge0
Average Mass482.705
Monoisotopic Mass482.33961
SMILESC=C(C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C(=O)O
InChIInChI=1S/C31H46O4/c1-18(17-24(32)19(2)20(3)27(34)35)21-11-15-31(8)23-9-10-25-28(4,5)26(33)13-14-29(25,6)22(23)12-16-30(21,31)7/h18,20-21,25H,2,9-17H2,1,3-8H3,(H,34,35)/t18-,20?,21-,25+,29-,30-,31+/m1/s1
InChIKeyGHDRSYXGPSCEMR-WGUXTVTPSA-N
Species of MetaboliteComponentSourceComments
Daedalea quercina (ncbitaxon:40437) - DOI (10.1016/s0031-9422(00)00130-8)
ChEBI Ontology
Outgoing Relation(s)
Quercinic acid B (CHEBI:202628) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6R)-2-methyl-3-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
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78439641ChemSpider