Citreospirosteroid (CHEBI:211632)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:211632 - Citreospirosteroid

Take structure to advanced search

ChEBI ID	CHEBI:211632
ChEBI Name	Citreospirosteroid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C28H44O4
Net Charge	0
Average Mass	444.656
Monoisotopic Mass	444.32396
SMILES	CC(C)C(C)/C=C/[C@@H](C)[C@H]1CCC2C[C@@]3(C[C@@]21C)C(=O)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O
InChI	InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)22-10-9-20-13-27(16-25(20,22)5)23(15-29)28(32)14-21(30)11-12-26(28,6)24(27)31/h7-8,15,17-23,30,32H,9-14,16H2,1-6H3/b8-7+/t18?,19-,20?,21+,22-,23-,25+,26-,27+,28-/m1/s1
InChIKey	FGACGNLWEYMSOL-OZZCTWPFSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	DOI (10.1016/s0040-4039(97)01723-1)

ChEBI Ontology

Outgoing Relation(s)
	Citreospirosteroid (CHEBI:211632) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name
(1R,1'R,3'aS,5S,6'S,6aS,7'aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-6',7'a-dihydroxy-3'a,6a-dimethyl-3'-oxospiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-4,5,6,7-tetrahydro-1H-indene]-1'-carbaldehyde

Manual Xrefs	Databases
78438526	ChemSpider