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CHEBI:202224 - Pinophilin E

ChEBI IDCHEBI:202224
ChEBI NamePinophilin E
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SubmitterMetaboLights
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FormulaC21H24O8
Net Charge0
Average Mass404.415
Monoisotopic Mass404.14712
SMILESCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(CC(C)O)=CC2=CC(=O)[C@@]1(C)O
InChIInChI=1S/C21H24O8/c1-10-4-13(23)8-16(24)18(10)20(26)29-19-15-9-28-14(5-11(2)22)6-12(15)7-17(25)21(19,3)27/h4,6-8,11,15,19,22-24,27H,5,9H2,1-3H3/t11?,15-,19+,21-/m1/s1
InChIKeyWKBBEOYRGCTFKF-KZVNWMJWSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (26291474)
ChEBI Ontology
Outgoing Relation(s)
Pinophilin E (CHEBI:202224) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name 
[(7S,8S,8aS)-7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
40256569ChemSpider