You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version3.6
Creation Date2013-07-22 19:51:53 UTC
Update Date2016-02-11 08:19:31 UTC
HMDB IDHMDB61163
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Nitroso-3-hydroxypyrrolidine
DescriptionN-Nitroso-3-hydroxypyrrolidine is a metabolite of piperazine. Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. The piperazines are a broad class of chemical compounds, many with important pharmacological properties, which contain a core piperazine functional group. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC4H8N2O2
Average Molecular Weight116.1185
Monoisotopic Molecular Weight116.05857751
IUPAC Name1-nitrosopyrrolidin-3-ol
Traditional Name1-nitrosopyrrolidin-3-ol
CAS Registry NumberNot Available
SMILES
OC1CCN(C1)N=O
InChI Identifier
InChI=1/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2
InChI KeyInChIKey=XDZKGLWJXJTZJZ-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility137.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.7ChemAxon
logS0.07ALOGPS
pKa (Strongest Acidic)14.77ChemAxon
pKa (Strongest Basic)3.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.9 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.91 m3·mol-1ChemAxon
Polarizability10.91 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00950
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61163
Metagene LinkHMDB61163
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available