Penicilliumin B (CHEBI:206929)

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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	Penicilliumin B

ChEBI ID	CHEBI:206929

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C21H30O3

Net Charge

Average Mass

330.468

Monoisotopic Mass

330.21949

InChI

InChI=1S/C21H30O3/c1-13-7-8-16-19(3,4)9-6-10-20(16,5)15(13)12-21(24)17(22)11-14(2)18(21)23/h11,15-16,24H,1,6-10,12H2,2-5H3/t15-,16-,20+,21-/m0/s1

InChIKey

IIOSVAZNNYCZFM-AFMUBRCDSA-N

SMILES

O=C1C(=CC([C@@]1(O)C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)=O)C

Metabolite of Species	Details
Penicilliumspecies F00120 (NCBI:txid1124686)	See: PubMed

ChEBI Ontology
Outgoing	Penicilliumin B (CHEBI:206929) is a secondary α-hydroxy ketone (CHEBI:2468)

IUPAC Name

(2S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-4-methylcyclopent-4-ene-1,3-dione