Niazirinin (CHEBI:168901)

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CHEBI:168901 - Niazirinin

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ChEBI ID	CHEBI:168901
ChEBI Name	Niazirinin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H19NO6
Net Charge	0
Average Mass	321.329
Monoisotopic Mass	321.12124
SMILES	CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CC#N)cc2)O[C@H]1C
InChI	InChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1
InChIKey	QSGQMXJNFWYWMM-QOYUQHOESA-N

Species of Metabolite	Component	Source	Comments
Malus domestica (ncbitaxon:3750)	exocarp (BTO:0000733)	MetaboLights (MTBLS2384)	Strain: Malus x domestica Borkh. cv. Ruixue

ChEBI Ontology

Outgoing Relation(s)
	Niazirinin (CHEBI:168901) is a glycoside (CHEBI:24400)

IUPAC Name
[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Manual Xrefs	Databases
8601625	ChemSpider