Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70791
Common Name:	Clindamycin phosphate
Systematic Name:	[(2R,3R,4S,5R,6R)-6-[2-chloro-1-[[(2S,4R)-1-methyl-4-propyl-pyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] dihydrogen phosphate
RefMet Name:	Clindamycin phosphate
Synonyms:	Evoclin (TN); Dalacin-S (TN); SureCN718004; Clindamycin phosphate (JP16/USP) [PubChem Synonyms]
Exact Mass:	504.1462 (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:	C18H34ClN2O8PS
InChIKey:	UFUVLHLTWXBHGZ-KUWMELJBSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Thioglycosides [C0002205]
SMILES:	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)N(C)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10346039
HMDB ID:	HMDB0250324
KEGG ID:	C11728
EPA CompTox DB:	DTXCID40210308
Plant Metabolite Hub(Pmhub):	MS000022534

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