MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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linamarin

	Properties	Image
MNX_ID	MNXM1103402
reference	chebi:16441
formula	C₁₀H₁₇NO₆
global charge	0
mol weight	247.247
InChIKey	QLTCHMYAEJEXBT-ZEBDFXRSSA-N
InChI	InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
SMILES	CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
SMILES (mnx)	[CH3:1][C:10]([CH3:2])([C:4]#[N:11])[O:17][C@H:9]1[C@H:8]([OH:15])[C@@H:7]([OH:14])[C@H:6]([OH:13])[C@@H:5]([CH2:3][OH:12])[O:16]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16441 chebi:16441 QLTCHMYAEJEXBT-ZEBDFXRSSA-N	linamarin 1-cyano-1-methylethyl beta-D-glucoside 2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile Linamarin Phaseolunatin
hmdb:HMDB0033699 QLTCHMYAEJEXBT-ZEBDFXRSSA-N	Linamarin 1-Cyano-1-methylethyl b-D-glucoside 1-Cyano-1-methylethyl beta-D-glucoside 2-(b-D-Glucopyranosyloxy)-2-methylpropanenitrile, 9ci 2-(beta-D-Glucopyranosyloxy)-2-methyl-propanenitrile 2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanenitrile Manihotoxin Phaseolunatin alpha-Hydroxyisobutyronitrile-beta-D-glucose linamarin
seed.compound:cpd01121 seedM:cpd01121 QLTCHMYAEJEXBT-ZEBDFXRSSA-N	Linamarin 1-cyano-1-methylethyl beta-D-glucoside 2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile Phaseolunatin linamarin
kegg.compound:C01594 keggC:C01594 QLTCHMYAEJEXBT-ZEBDFXRSSA-N	Linamarin Phaseolunatin
metacyc.compound:LINAMARIN metacycM:LINAMARIN QLTCHMYAEJEXBT-ZEBDFXRSSA-N	linamarin 1-cyano-1-methylethyl beta-D-glucoside 2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile
hmdb:HMDB33699 chebi:14512 chebi:25043 chebi:6470 keggC:M_C01594 seedM:M_cpd01121	secondary/obsolete/fantasy identifier