Pyranospartinol (CHEBI:212912)

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CHEBI:212912 - Pyranospartinol

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ChEBI ID	CHEBI:212912
ChEBI Name	Pyranospartinol
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C19H30O6
Net Charge	0
Average Mass	354.443
Monoisotopic Mass	354.20424
SMILES	CCC(C)C(O)/C=C\C=C/[C@H]1O[C@](C)(O)[C@@H](O)[C@H]2[C@H](O)[C@@H](O)C=C[C@@H]21
InChI	InChI=1S/C19H30O6/c1-4-11(2)13(20)7-5-6-8-15-12-9-10-14(21)17(22)16(12)18(23)19(3,24)25-15/h5-18,20-24H,4H2,1-3H3/b7-5-,8-6-/t11?,12-,13?,14+,15-,16-,17-,18+,19+/m1/s1
InChIKey	NIGLUNSGMCEPLF-BQNSCZRNSA-N

Species of Metabolite	Component	Source	Comments
Phaeosphaeriaspeciesrtinae (ncbitaxon:113243)	-	DOI (10.1177/1934578x1501000427)

ChEBI Ontology

Outgoing Relation(s)
	Pyranospartinol (CHEBI:212912) is a benzopyran (CHEBI:22727)

IUPAC Name
(1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol

Manual Xrefs	Databases
40256916	ChemSpider