CHEBI:208390 - Sch 725680

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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 Sch 725680
ChEBI ID CHEBI:208390
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H22O7
Net Charge 0
Average Mass 386.400
Monoisotopic Mass 386.13655
InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
InChIKey HNVJWWBKFFDQAA-DAYKGMGPSA-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/C
Metabolite of Species Details
Aspergillusspecies (NCBI:txid5065) See: PubMed
ChEBI Ontology
Outgoing Sch 725680 (CHEBI:208390) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name
[(7S,8S,8aS)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Manual Xref Database
17219496 ChemSpider
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