Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43843
Common Name:	Nopalinic acid
Systematic Name:	2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
RefMet Name:	Nopalinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	262.1165 (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:	C10H18N2O6
InChIKey:	UXZAXFPFSQRZOZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Glutamic acid and derivatives [C0004323]
SMILES:	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	4474580
CHEBI ID:	133921
HMDB ID:	HMDB0029437
KEGG ID:	C01683
Chemspider ID:	3672801
Plant Metabolite Hub(Pmhub):	MS000017312

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	248.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	149.95 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	-0.06
Molar Refractivity:	62.66
Fraction sp3 Carbons:	0.70
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