Penisarin B (CHEBI:225288)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225288 - Penisarin B

Take structure to advanced search

ChEBI ID	CHEBI:225288
ChEBI Name	Penisarin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H34O5
Net Charge	0
Average Mass	426.553
Monoisotopic Mass	426.24062
SMILES	COc1cc(C)c2c3c(c(=O)oc2c1)C[C@@H]([C@@]1(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C)O3
InChI	InChI=1S/C26H34O5/c1-14-11-15(29-6)12-17-21(14)22-16(23(28)30-17)13-20(31-22)26(5)9-7-18-24(2,3)19(27)8-10-25(18,26)4/h11-12,18-20,27H,7-10,13H2,1-6H3/t18-,19-,20-,25-,26+/m0/s1
InChIKey	KSVIRAFIFOGTKE-HTILJSPASA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (33180498)

ChEBI Ontology

Outgoing Relation(s)
	Penisarin B (CHEBI:225288) is a furanocoumarin (CHEBI:24128)

IUPAC Name
(2S)-2-[(1S,3aR,5S,7aS)-5-hydroxy-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-7-methoxy-9-methyl-2,3-dihydrouro[3,2-c]chromen-4-one