RefMet Compound Details

MW structure	52872 (View MW Metabolite Database details)
RefMet name	4-Hydroxycyclophosphamide
Systematic name	2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol 2-oxide
SMILES	C1COP(=O)(NC1O)N(CCCl)CCCl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	276.019734 (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	C7H15Cl2N2O3P	View other entries in RefMet with this formula
InChI	InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)
InChIKey	RANONBLIHMVXAJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Nitrogen mustard compounds
Pubchem CID	99735
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 4-Hydroxycyclophosphamide

Rxn ID	KEGG Reaction	Enzyme
R08275	Cyclophosphamide + NADPH + H+ + Oxygen <=> 4-Hydroxycyclophosphamide + NADP+ + H2O	Cyclophosphamide + NADPH + H+ + Oxygen <=> 4-Hydroxycyclophosphamide + NADP+ + H2O
R08277	4-Hydroxycyclophosphamide <=> 4-Ketocyclophosphamide	4-Hydroxycyclophosphamide <=> 4-Ketocyclophosphamide

Table of KEGG human pathways containing 4-Hydroxycyclophosphamide

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	2