4′-oxomacrophorin A (CHEBI:212445)

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CHEBI:212445 - 4′-oxomacrophorin A

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ChEBI ID	CHEBI:212445
ChEBI Name	4′-oxomacrophorin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H30O4
Net Charge	0
Average Mass	358.478
Monoisotopic Mass	358.21441
SMILES	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=CC2=O
InChI	InChI=1S/C22H30O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h10,15-16,19,23H,1,5-9,11-12H2,2-4H3/t15-,16-,19+,21+,22-/m0/s1
InChIKey	IEINAOONOAUQPK-XKRAJOFMSA-N

Species of Metabolite	Component	Source	Comments
Penicillium kewense (ncbitaxon:1132638)	-	PubMed (11575965)

ChEBI Ontology

Outgoing Relation(s)
	4′-oxomacrophorin A (CHEBI:212445) is a cyclohexenones (CHEBI:48953)

IUPAC Name
(1R,6S)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

Manual Xrefs	Databases
8491833	ChemSpider