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CHEBI:197991 - TCA 11a

ChEBI IDCHEBI:197991
ChEBI NameTCA 11a
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O5
Net Charge0
Average Mass360.450
Monoisotopic Mass360.19367
SMILESC/C(=C\CCC(C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O)C(=O)O
InChIInChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-17(22)7-8-18(23)19(15)26-21/h6,9,12,16,18,23H,4-5,7-8,10-11H2,1-3H3,(H,24,25)/b13-6+/t12?,16-,18-,21+/m0/s1
InChIKeyVBPRIRXBMCHFDW-NLUVTFGHSA-N
Species of MetaboliteComponentSourceComments
Alternaria (ncbitaxon:5598) - PubMed (23458246)
ChEBI Ontology
Outgoing Relation(s)
TCA 11a (CHEBI:197991) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(E)-6-[(3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enoic acid
Manual XrefsDatabases
78436301ChemSpider