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

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dhurrin

	Properties	Image
MNX_ID	MNXM3012
reference	chebi:27826
formula	C₁₄H₁₇NO₇
global charge	0
mol weight	311.29
InChIKey	NVLTYOJHPBMILU-YOVYLDAJSA-N
InChI	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
SMILES	N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1

MNX internals

InChI (mnx)	InChI=1/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:3][C:8]([OH:17])=[CH:4][CH:2]=[C:7]1[C@@H:9]([C:5]#[N:15])[O:21][C@H:14]1[C@H:13]([OH:20])[C@@H:12]([OH:19])[C@H:11]([OH:18])[C@@H:10]([CH2:6][OH:16])[O:22]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27826 chebi:27826 NVLTYOJHPBMILU-YOVYLDAJSA-N	dhurrin (2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile (S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile (S)-4-Hydroxymandelonitrile beta-D-glucoside (S)-4-hydroxymandelonitrile beta-D-glucoside (alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile Dhurrin
hmdb:HMDB0060471 NVLTYOJHPBMILU-YOVYLDAJSA-N	Dhurrin (2S)-2-(4-hydroxyphenyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile (AlphaS)-a-(b-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile (AlphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile (S)-(b-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile (S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile (S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile (S)-4-Hydroxymandelonitrile b-D-glucoside (S)-4-Hydroxymandelonitrile beta-D-glucoside (S)-alpha-Cyano-p-hydroxybenzyl glucoside (alphaS)-alpha-(beta-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile dhurrin
sabiork.compound:7764 sabiorkM:7764 kegg.compound:C05143 keggC:C05143 NVLTYOJHPBMILU-YOVYLDAJSA-N	Dhurrin (S)-4-Hydroxymandelonitrile beta-D-glucoside
seed.compound:cpd03062 seedM:cpd03062 NVLTYOJHPBMILU-YOVYLDAJSA-N	Dhurrin (S)-4-Hydroxymandelonitrile beta-D-glucoside (S)-4-hydroxymandelonitrile-beta-D-glucoside beta-D-glucopyranosyloxy-(S)-p-hydroxymandelonitrile dhurrin p-hydroxy-S-mandelonitrile-beta-D-glucopyranoside
metacyc.compound:CPD-1042 metacycM:CPD-1042 NVLTYOJHPBMILU-YOVYLDAJSA-N	dhurrin (S)-4-hydroxymandelonitrile-beta-D-glucoside beta-D-glucopyranosyloxy-(S)-p-hydroxymandelonitrile p-hydroxy-S-mandelonitrile-beta-D-glucopyranoside
hmdb:HMDB60471 chebi:11051 chebi:18760 chebi:407 chebi:4475 keggC:M_C05143 seedM:M_cpd03062	secondary/obsolete/fantasy identifier