CHEBI:221007 - Bisvertinoquinol

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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 Bisvertinoquinol
ChEBI ID CHEBI:221007
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H34O8
Net Charge 0
Average Mass 498.572
Monoisotopic Mass 498.22537
InChI InChI=1S/C28H34O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(31)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-11,13,19-20,29,31,35-36H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,18-16-/t19-,20-,25-,26+,27+,28+/m1/s1
InChIKey ZXWVVZIMJSPORF-FTTFQXIBSA-N
SMILES O=C1C(=C(O)[C@](O)(C)[C@@H]2[C@]1(C(=O)CC/C=C/C)[C@@]3(C(=O)/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@](C3=O)(O)C)C)C
Metabolite of Species Details
Verticillium (NCBI:txid1036719) See: DOI
ChEBI Ontology
Outgoing Bisvertinoquinol (CHEBI:221007) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(1R,2R,6S,7S,8S,9S,12Z)-2-[(E)-hex-4-enoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione
Manual Xref Database
65321646 ChemSpider
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