3beta-Hydroxycinnamolide (CHEBI:168582)

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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	3beta-Hydroxycinnamolide

ChEBI ID	CHEBI:168582

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C15H22O3

Net Charge

Average Mass

250.338

Monoisotopic Mass

250.15689

InChI

InChI=1S/C15H22O3/c1-14(2)11-5-4-9-10(8-18-13(9)17)15(11,3)7-6-12(14)16/h4,10-12,16H,5-8H2,1-3H3/t10-,11-,12-,15+/m0/s1

InChIKey

BXRHNOVSIVSFJG-JUFZMCDQSA-N

SMILES

O[C@@H]1C([C@]2([C@@]([C@@]3(C(=CC2)C(OC3)=O)[H])(CC1)C)[H])(C)C

Metabolite of Species	Details
Malus domestica (NCBI:txid3750)	Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study

ChEBI Ontology
Outgoing	3beta-Hydroxycinnamolide (CHEBI:168582) is a naphthofuran (CHEBI:39270)

IUPAC Name

(5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzouran-3-one