Penicillisterol (CHEBI:199340)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199340 - Penicillisterol

Take structure to advanced search

ChEBI ID	CHEBI:199340
ChEBI Name	Penicillisterol
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C28H44O5
Net Charge	0
Average Mass	460.655
Monoisotopic Mass	460.31887
SMILES	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H](O)[C@@H]3O
InChI	InChI=1S/C28H44O5/c1-15(2)16(3)7-8-17(4)20-13-21(30)23-22-19(10-11-26(20,23)5)27(6)12-9-18(29)14-28(27,33)25(32)24(22)31/h7-8,15-18,20,23-25,29,31-33H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,20+,23+,24+,25-,26+,27+,28+/m0/s1
InChIKey	AEPBPCUNWNUUEC-MYCNGJHXSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (24576256)

ChEBI Ontology

Outgoing Relation(s)
	Penicillisterol (CHEBI:199340) is a ergostanoid (CHEBI:50403)

IUPAC Name
(3S,5S,6S,7R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,6,7-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one

Manual Xrefs	Databases
32033979	ChemSpider