CHEBI:202740 - Pinophilin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pinophilin B
ChEBI ID CHEBI:202740
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H22O8
Net Charge 0
Average Mass 402.399
Monoisotopic Mass 402.13147
InChI InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-19-15-10-28-14(4-3-5-22)7-12(15)8-17(25)21(19,2)27/h3-4,6-9,15,19,22-24,27H,5,10H2,1-2H3/b4-3+/t15-,19+,21-/m1/s1
InChIKey KKSKNERURMTALE-XWEVTOJWSA-N
SMILES O=C1C=C2C=C(OC[C@H]2[C@@H]([C@@]1(O)C)OC(=O)C3=C(O)C=C(O)C=C3C)/C=C/CO
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Pinophilin B (CHEBI:202740) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name
[(7S,8S,8aS)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Manual Xref Database
28530119 ChemSpider
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