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CHEBI:68353 - poricoic acid A

Default Structure
ChEBI IDCHEBI:68353
ChEBI Nameporicoic acid A
Stars
DefinitionA tricyclic triterpenoid isolated from Poria cocos.
Last Modified13 January 2014
DownloadsMolfile
FormulaC31H46O5
Net Charge0
Average Mass498.704
Monoisotopic Mass498.33452
SMILES[H][C@]1([C@@H](CCC(=C)C(C)C)C(=O)O)[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C
InChIInChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
InChIKeyKVAQLXUMUVEKGR-SMFZDKLCSA-N
Species of MetaboliteComponentSourceComments
Poria cocos (ncbitaxon:87299) sclerotium (BTO:0001810) PubMed (21250700)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
poricoic acid A (CHEBI:68353) has role fungal metabolite (CHEBI:76946)
poricoic acid A (CHEBI:68353) is a dicarboxylic acid (CHEBI:35692)
poricoic acid A (CHEBI:68353) is a secondary alcohol (CHEBI:35681)
poricoic acid A (CHEBI:68353) is a tricyclic triterpenoid (CHEBI:52340)
IUPAC Name 
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
Registry NumbersSources
Reaxys:7502353Reaxys
Citations