Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43357
Common Name:	Tiludronate
Systematic Name:	{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid
RefMet Name:	Tiludronate
Synonyms:	[PubChem Synonyms]
Exact Mass:	317.9284 (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:	C7H9ClO6P2S
InChIKey:	DKJJVAGXPKPDRL-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphonic acids and derivatives [C0000419]
ClassyFire subclass:	Bisphosphonates [C0000327]
ClassyFire direct parent:	Bisphosphonates [C0000327]
SMILES:	c1cc(ccc1Cl)SC(P(=O)(O)O)P(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60937
CHEBI ID:	399299
HMDB ID:	HMDB0015265
KEGG ID:	C08141
Chemspider ID:	54905
Plant Metabolite Hub(Pmhub):	MS000019749

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