CHEBI:213760 - Oxosorbiquinol

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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 Oxosorbiquinol
ChEBI ID CHEBI:213760
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O9
Net Charge 0
Average Mass 512.555
Monoisotopic Mass 512.20463
InChI InChI=1S/C28H32O9/c1-7-9-10-12-15(29)17-19-16(14(11-8-2)26(4,23(17)33)25(35)27(19,5)36)21(31)18-20(30)13(3)22(32)28(6,37)24(18)34/h7-12,14,16,19,29-30,32,36-37H,1-6H3/b9-7+,11-8+,12-10+,17-15-/t14-,16-,19+,26-,27+,28-/m1/s1
InChIKey BSXBXXRYMBMLDB-NAYJBTNJSA-N
SMILES O=C1C(=C(O)C(C)=C([C@]1(O)C)O)C(=O)[C@H]2[C@H]3\C(\C(=O)[C@]([C@@H]2/C=C/C)(C)C([C@]3(O)C)=O)=C(\O)/C=C/C=C/C
Metabolite of Species Details
Phialocephala (NCBI:txid150173) See: PubMed
ChEBI Ontology
Outgoing Oxosorbiquinol (CHEBI:213760) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name
(1R,3S,4S,5Z,7R,8R)-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(E)-prop-1-enyl]-8-[(5R)-2,4,5-trihydroxy-3,5-dimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl]bicyclo[2.2.2]octane-2,6-dione
Manual Xref Database
78438572 ChemSpider
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