Inonotin I (CHEBI:223898)

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CHEBI:223898 - Inonotin I

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ChEBI ID	CHEBI:223898
ChEBI Name	Inonotin I
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C15H26O3
Net Charge	0
Average Mass	254.370
Monoisotopic Mass	254.18819
SMILES	C[C@@H]1[C@@H]2[C@@H]3[C@H](CC[C@@](C)(O)[C@@H]2C[C@H]1O)[C@@]3(C)CO
InChI	InChI=1S/C15H26O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)7-16)4-5-15(10,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14+,15+/m0/s1
InChIKey	DPIHDXXCXGFSJX-DYSYMWPPSA-N

Species of Metabolite	Component	Source	Comments
Inonotusspecies BCC 23706 (ncbitaxon:1617631)	-	PubMed (26307664)

ChEBI Ontology

Outgoing Relation(s)
	Inonotin I (CHEBI:223898) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name
(1R,1aS,4R,4aR,6R,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,6-diol

Manual Xrefs	Databases
78442063	ChemSpider