CHEBI:214999 - Isobisvertinol

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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 Isobisvertinol
ChEBI ID CHEBI:214999
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/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-31,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t22-,25-,26+,27+,28-/m0/s1
InChIKey AJYDWIULPHVWEI-QPOMHGLYSA-N
SMILES O=C1C(=C(O)/C(=C(\O)/C=C/C=C/C)/[C@@H]2[C@]1(O[C@@]3(O)[C@@](O)(C\C(\C([C@@]23C)=O)=C(\O)/C=C/C=C/C)C)C)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Isobisvertinol (CHEBI:214999) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(2Z,4S,4aR,5aR,9Z,9aS,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzouran-1,6-dione
Manual Xref Database
17262981 ChemSpider
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