Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43444
Common Name:	Metoclopramide
Systematic Name:	4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
RefMet Name:	Metoclopramide
Synonyms:	[PubChem Synonyms]
Exact Mass:	299.1401 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H22ClN3O2
InChIKey:	TTWJBBZEZQICBI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Aminobenzamides
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4168
CHEBI ID:	107736
HMDB ID:	HMDB0015363
KEGG ID:	C07868
Chemspider ID:	4024
BMRB ID:	bmse000779
NP-MRD ID(NMR):	NP0002916
EPA CompTox DB:	DTXCID4025169
Plant Metabolite Hub(Pmhub):	MS000000745

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	282.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	67.59 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	3.14
Molar Refractivity:	84.50
Fraction sp3 Carbons:	0.50
sp3 Carbons:	7

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.