Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55202
Common Name:	Pentetic acid
Systematic Name:	2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid;N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine
Synonyms:	1,1,4,7,7-diethylenetriaminepentaacetic acid; Complexon V; DTPA; H5dtpa; N,N,N',N'',N''-diethylenetriaminepentaacetic acid; N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine; Titriplex V; [[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]; diethylenetriamine-N,N,N',N'',N''-pentaacetic acid; diethylenetriaminepentaacetic acid; diethylenetriaminepentacetic acid; pentacarboxymethyldiethylenetriamine; pentetic acid [PubChem Synonyms]
Exact Mass:	393.1383 (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:	C14H23N3O10
InChIKey:	QPCDCPDFJACHGM-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Pentacarboxylic acids and derivatives [C0002995]
ClassyFire direct parent:	Pentacarboxylic acids and derivatives [C0002995]
SMILES:	C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Studies:	-

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PubChem CID:	3053
CHEBI ID:	35739
HMDB ID:	HMDB0256284
EPA CompTox DB:	DTXCID603434

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