Penioxalicin (CHEBI:206095)

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CHEBI:206095 - Penioxalicin

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ChEBI ID	CHEBI:206095
ChEBI Name	Penioxalicin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C20H28O6
Net Charge	0
Average Mass	364.438
Monoisotopic Mass	364.18859
SMILES	C=C1C[C@@H]2OC(=O)[C@@H](C)[C@H]2[C@](C)(CC(=O)O)[C@H]1CC/C(C)=C(\C)C(=O)O
InChI	InChI=1S/C20H28O6/c1-10(12(3)18(23)24)6-7-14-11(2)8-15-17(13(4)19(25)26-15)20(14,5)9-16(21)22/h13-15,17H,2,6-9H2,1,3-5H3,(H,21,22)(H,23,24)/b12-10+/t13-,14-,15-,17+,20+/m0/s1
InChIKey	KZCDZOUEHCXSSP-AOXFRAORSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	DOI (10.1016/j.tetlet.2015.07.014)

ChEBI Ontology

Outgoing Relation(s)
	Penioxalicin (CHEBI:206095) is a benzofurans (CHEBI:35259)

IUPAC Name
(E)-5-[(3S,3aS,4R,5S,7aS)-4-(carboxymethyl)-3,4-dimethyl-6-methylidene-2-oxo-3a,5,7,7a-tetrahydro-3H-1-benzouran-5-yl]-2,3-dimethylpent-2-enoic acid