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CHEBI:209836 - 3beta-acetoxy-agathic acid

ChEBI IDCHEBI:209836
ChEBI Name3beta-acetoxy-agathic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32O6
Net Charge0
Average Mass392.492
Monoisotopic Mass392.21989
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H](OC(C)=O)[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C22H32O6/c1-13(12-19(24)25)6-8-16-14(2)7-9-17-21(16,4)11-10-18(28-15(3)23)22(17,5)20(26)27/h12,16-18H,2,6-11H2,1,3-5H3,(H,24,25)(H,26,27)/b13-12+/t16-,17+,18-,21+,22+/m0/s1
InChIKeyUEKXJNKCCNIVGO-PIHFFYBVSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (32188160)
ChEBI Ontology
Outgoing Relation(s)
3beta-acetoxy-agathic acid (CHEBI:209836) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1R,2S,4aR,5S,8aR)-2-acetyloxy-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
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81424707ChemSpider