Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61322
Common Name:	BAPTA
Systematic Name:	2,2',2'',2'''-[ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid
Synonyms:	1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid; 1,2-Bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid; Bapeta [PubChem Synonyms]
Exact Mass:	476.1431 (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:	C22H24N2O10
InChIKey:	FTEDXVNDVHYDQW-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Tetracarboxylic acids and derivatives [C0002966]
ClassyFire direct parent:	Tetracarboxylic acids and derivatives [C0002966]
SMILES:	c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc1ccccc1N(CC(=O)O)CC(=O)O
Studies:	-

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PubChem CID:	104751
CHEBI ID:	60888
HMDB ID:	HMDB0248863

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