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Record Information
Version3.6
Creation Date2013-07-22 19:50:42 UTC
Update Date2016-02-11 08:19:11 UTC
HMDB IDHMDB61143
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydralazine pyruvate hydrazone
DescriptionHydralazine pyruvate hydrazone is a metabolite of hydralazine. Hydralazine (apresoline) is a direct-acting smooth muscle relaxant used to treat hypertension by acting as a vasodilator primarily in arteries and arterioles. By relaxing vascular smooth muscle, vasodilators act to decrease peripheral resistance, thereby lowering blood pressure and decreasing afterload. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
(2E)-2-(Phthalazin-1-ylhydrazinylidene)propanoic acidHMDB
1-Hydrazinophthalazine pyruvic hydrazoneHMDB
2-(1-phthalazinylhydrazono)-Propanoic acidHMDB
2-(1-phthalazinylhydrazono)Propanoic acidHMDB
Hydralazine pyruvic acid hydrazoneHMDB
Pyruvic acid, 2-(1-phthalazinyl)hydrazoneHMDB
Chemical FormulaC11H10N4O2
Average Molecular Weight230.2227
Monoisotopic Molecular Weight230.080375584
IUPAC Name(2E)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]propanoic acid
Traditional Name(2E)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]propanoic acid
CAS Registry Number67536-13-4
SMILES
C\C(=N/NC1=NN=CC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C11H10N4O2/c1-7(11(16)17)13-15-10-9-5-3-2-4-8(9)6-12-14-10/h2-6H,1H3,(H,14,15)(H,16,17)/b13-7+
InChI KeyInChIKey=CXGHHASVNBBLOU-NTUHNPAUSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassPhthalazines
Direct ParentPhthalazines
Alternative Parents
Substituents
  • Phthalazine
  • Aminopyridazine
  • Imidolactam
  • Benzenoid
  • Pyridazine
  • Heteroaromatic compound
  • Hydrazone
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.11 mg/mLALOGPS
logP1.09ALOGPS
logP1.44ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
pKa (Strongest Basic)1.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.47 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.2 m3·mol-1ChemAxon
Polarizability22.74 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot 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 IDDBMET00864
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 LinkHMDB61143
Metagene LinkHMDB61143
METLIN IDNot Available
PubChem Compound9576792
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available