RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160263
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	504.146206 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H34ClN2O8PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70791 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H ,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1
InChIKey	UFUVLHLTWXBHGZ-KUWMELJBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acid amides
Distribution of Clindamycin phosphate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Clindamycin phosphate
External Links
Pubchem CID	10346039
ChEBI ID	3746
KEGG ID	C11728
HMDB ID	HMDB0250324
EPA CompTox	DTXCID40210308
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)