[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CHEBI:227743)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227743 - [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

Take structure to advanced search

ChEBI ID	CHEBI:227743
ChEBI Name	[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H36O6
Net Charge	0
Average Mass	420.546
Monoisotopic Mass	420.25119
SMILES	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
InChI	InChI=1S/C24H36O6/c1-5-13(2)24(28)30-20-11-14(3)23(27)18-12-19(25)15(4)17(22(18)20)10-9-16-7-6-8-21(26)29-16/h6,8,12-17,19-20,22-23,25,27H,5,7,9-11H2,1-4H3/t13-,14+,15+,16-,17-,19+,20-,22+,23-/m0/s1
InChIKey	SUFMCVCPZXZQLY-RZAPNLABSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (27228159)

ChEBI Ontology

Outgoing Relation(s)
	[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CHEBI:227743) is a pyranone (CHEBI:37963)

IUPAC Name
[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

Manual Xrefs	Databases
76783940	ChemSpider