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CHEBI:218287 - 13-deoxyaustalide Q acid

ChEBI IDCHEBI:218287
ChEBI Name13-deoxyaustalide Q acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32O6
Net Charge0
Average Mass428.525
Monoisotopic Mass428.21989
SMILESC=C(C)[C@@H]1CC[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@@]1(C)CCC(=O)O)C(=O)OC4
InChIInChI=1S/C25H32O6/c1-13(2)17-7-10-25(5)18(24(17,4)9-8-19(26)27)11-15-21(31-25)14(3)16-12-30-23(28)20(16)22(15)29-6/h17-18H,1,7-12H2,2-6H3,(H,26,27)/t17-,18+,24-,25-/m0/s1
InChIKeyVVUHSOKZRNWEQD-MSFWWKAZSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24852445)
ChEBI Ontology
Outgoing Relation(s)
13-deoxyaustalide Q acid (CHEBI:218287) is a xanthenes (CHEBI:38835)
IUPAC Name 
3-[(5aS,8S,9S,9aR)-11-methoxy-4,5a,9-trimethyl-1-oxo-8-prop-1-en-2-yl-3,6,7,8,9a,10-hexahydro-[2]benzouro[5,6-b]chromen-9-yl]propanoic acid
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