EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209848 - 3beta-hydroxy-agathic acid

ChEBI IDCHEBI:209848
ChEBI Name3beta-hydroxy-agathic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O5
Net Charge0
Average Mass350.455
Monoisotopic Mass350.20932
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C20H30O5/c1-12(11-17(22)23)5-7-14-13(2)6-8-15-19(14,3)10-9-16(21)20(15,4)18(24)25/h11,14-16,21H,2,5-10H2,1,3-4H3,(H,22,23)(H,24,25)/b12-11+/t14-,15+,16-,19+,20+/m0/s1
InChIKeyZVYXSVLKUDZWQR-BPTDEXPSSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (32188160)
ChEBI Ontology
Outgoing Relation(s)
3beta-hydroxy-agathic acid (CHEBI:209848) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1R,2S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Manual XrefsDatabases
81424706ChemSpider