Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42674
Common Name:	Pamidronate
Systematic Name:	(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
RefMet Name:	Pamidronate
Synonyms:	[PubChem Synonyms]
Exact Mass:	235.0011 (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:	C3H11NO7P2
InChIKey:	WRUUGTRCQOWXEG-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphonic acids and derivatives
ClassyFire subclass:	Bisphosphonates
ClassyFire direct parent:	Bisphosphonates
SMILES:	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	4674
CHEBI ID:	7903
HMDB ID:	HMDB0014427
KEGG ID:	C07395
Chemspider ID:	4512
Plant Metabolite Hub(Pmhub):	MS000019541

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.