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

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bethanechol

	Properties	Image
MNX_ID	MNXM44208
reference	chebi:3084
formula	C₇H₁₇N₂O₂
global charge	1
mol weight	161.225
InChIKey	NZUPCNDJBJXXRF-UHFFFAOYSA-O
InChI	InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
SMILES	CC(C[N+](C)(C)C)OC(N)=O

MNX internals

InChI (mnx)	InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/t6?
SMILES (mnx)	[CH3:1][CH:6]([CH2:5][N+:9]([CH3:2])([CH3:3])[CH3:4])[O:11][C:7](=[NH:8])[O-:10]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3084 chebi:3084 NZUPCNDJBJXXRF-UHFFFAOYSA-O	bethanechol (2-hydroxypropyl)trimethylammonium carbamate 2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium 2-carbamoyloxypropyl-trimethylazanium Bethanechol amidopropyldimethylbetaine carbamoyl-beta-methylcholine carbamyl-beta-methylcholine
seed.compound:cpd04207 seedM:cpd04207 kegg.compound:C06850 keggC:C06850 NZUPCNDJBJXXRF-UHFFFAOYSA-O	Bethanechol
hmdb:HMDB0015154 NZUPCNDJBJXXRF-UHFFFAOYSA-O	Bethanechol (2-Hydroxypropyl)trimethylammonium carbamate (2-Hydroxypropyl)trimethylammonium carbamic acid 1-(trimethylazaniumyl)propan-2-yl carbamate 2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium 2-Carbamoyloxypropyl-trimethylazanium Amidopropyldimethylbetaine BTC Besacholine Bethaine choline chloride Bethanechol chloride Bethanecol Carbamoyl-b-methylcholine Carbamoyl-beta-methylcholine Carbamyl-b-methylcholine Carbamyl-beta-methylcholine Carbamylmethylcholine chloride Chloride, bethanechol Duvoid Glenwood brand OF bethanechol chloride Hamilton brand OF bethanechol chloride Hermes, myo Myo hermes Myocholine Myotonachol Myotonine Organon brand OF bethanechol chloride PMS Bethanechol chloride PMS-Bethanechol chloride PMSBethanechol chloride Pharmascience brand OF bethanechol chloride Roberts brand OF bethanechol chloride Urecholine Urocarb beta-Methyl carbachol chloride bethanechol
hmdb:HMDB15154 chebi:506520 keggC:M_C06850 seedM:M_cpd04207	secondary/obsolete/fantasy identifier