EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:216836 - Poricoic acid CE

Default Structure
ChEBI IDCHEBI:216836
ChEBI NamePoricoic acid CE
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H50O4
Net Charge0
Average Mass510.759
Monoisotopic Mass510.37091
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OCC)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C33H50O4/c1-10-37-29(34)17-18-31(7)25(22(4)5)13-14-28-27(31)16-20-32(8)26(15-19-33(28,32)9)24(30(35)36)12-11-23(6)21(2)3/h14,16,21,24-26H,4,6,10-13,15,17-20H2,1-3,5,7-9H3,(H,35,36)/t24-,25+,26-,31+,32-,33+/m1/s1
InChIKeyPMJATQUJKYISSR-DBJVCEQOSA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - DOI (10.1002/hlca.200800360)
ChEBI Ontology
Outgoing Relation(s)
Poricoic acid CE (CHEBI:216836) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Manual XrefsDatabases
78441543ChemSpider