Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43228
Common Name:	EDTA
Systematic Name:	2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid
RefMet Name:	EDTA
Synonyms:	[PubChem Synonyms]
Exact Mass:	292.0907 (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:	C10H16N2O8
InChIKey:	KCXVZYZYPLLWCC-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Tetracarboxylic acids and derivatives
ClassyFire direct parent:	Tetracarboxylic acids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6049
CHEBI ID:	4735
HMDB ID:	HMDB0015109
KEGG ID:	C00284
Chemspider ID:	5826
EPA CompTox DB:	DTXCID902977
Plant Metabolite Hub(Pmhub):	MS000000585

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	263.32 Å3 molecule-1
Toplogical Polar Sufrace Area:	155.68 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	-0.36
Molar Refractivity:	66.36
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

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.