RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020586
RefMet name	4-Ketocyclophosphamide
Systematic name	2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-one
Synonyms	PubChem Synonyms
Exact mass	274.004084 (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	C7H13Cl2N2O3P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67717 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)
InChIKey	VBMZHOCORXMDJU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1COP(=O)(NC1=O)N(CCCl)CCCl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Nitrogen mustard compounds
Distribution of 4-Ketocyclophosphamide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 4-Ketocyclophosphamide
External Links
Pubchem CID	33676
ChEBI ID	1887
KEGG ID	C07644
HMDB ID	HMDB0060686
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 4-Ketocyclophosphamide

Rxn ID	KEGG Reaction	Enzyme
R08277	4-Hydroxycyclophosphamide <=> 4-Ketocyclophosphamide	4-Hydroxycyclophosphamide <=> 4-Ketocyclophosphamide

Table of KEGG human pathways containing 4-Ketocyclophosphamide

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	1