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CHEBI:217079 - Pinophilin C

ChEBI IDCHEBI:217079
ChEBI NamePinophilin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O8
Net Charge0
Average Mass414.410
Monoisotopic Mass414.13147
SMILESCc1cc(O)cc(O)c1C(=O)C[C@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC[C@H]2[C@@H]1O
InChIInChI=1S/C22H22O8/c1-11-5-13(23)8-16(24)20(11)17(25)9-22(2)18(26)7-12-6-14(3-4-19(27)28)30-10-15(12)21(22)29/h3-8,15,21,23-24,29H,9-10H2,1-2H3,(H,27,28)/b4-3+/t15-,21+,22-/m1/s1
InChIKeyKQEHQFKJIGXCAY-OYRRPBTBSA-N
Species of MetaboliteComponentSourceComments
Paraisaria gracilioides (ncbitaxon:2651847) - PubMed (25849805)
ChEBI Ontology
Outgoing Relation(s)
Pinophilin C (CHEBI:217079) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
(E)-3-[(7S,8S,8aS)-7-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-8-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
Manual XrefsDatabases
78441353ChemSpider