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

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mandelonitrile

	Properties	Image
MNX_ID	MNXM1106178
reference	chebi:16910
formula	C₈H₇NO
global charge	0
mol weight	133.15
InChIKey	NNICRUQPODTGRU-UHFFFAOYSA-N
InChI	InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
SMILES	N#CC(O)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8?
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:7]([CH:8]([C:6]#[N:9])[OH:10])[CH:5]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16910 chebi:16910 NNICRUQPODTGRU-UHFFFAOYSA-N	mandelonitrile Benzaldehyde cyanohydrin Mandelonitrile alpha-hydroxybenzeneacetonitrile hydroxy(phenyl)acetonitrile mandelic acid nitrile phenylglycolonitrile
hmdb:HMDB0034666 NNICRUQPODTGRU-UHFFFAOYSA-N	(+/-)-2-Hydroxy-2-phenylacetonitrile 2-hydroxy-2-phenylacetonitrile Benzaldehyde cyanohydrin Mandelate nitrile Mandelic acid nitrile Mandelonitrile, (+-)-isomer Phenylglycolonitrile a-Hydroxybenzeneacetonitrile alpha-Hydroxybenzeneacetonitrile alpha-hydroxybenzeneacetonitrile mandelonitrile
seed.compound:cpd27435 seedM:cpd27435 NNICRUQPODTGRU-UHFFFAOYSA-N	MANDELONITRILE
sabiork.compound:5140 sabiorkM:5140 NNICRUQPODTGRU-UHFFFAOYSA-N	Mandelonitrile Benzaldehyde cyanohydrin
metacyc.compound:MANDELONITRILE metacycM:MANDELONITRILE NNICRUQPODTGRU-UHFFFAOYSA-N	mandelonitrile
hmdb:HMDB34666 chebi:14573 chebi:25151 chebi:6680 seedM:M_cpd27435	secondary/obsolete/fantasy identifier