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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:55 UTC
Update Date2017-12-07 02:44:33 UTC
HMDB IDHMDB0014038
Secondary Accession Numbers
  • HMDB14038
Metabolite Identification
Common NameN-Deisopropyl-fluvastatin
DescriptionN-Deisopropyl-fluvastatin is only found in individuals that have used or taken Fluvastatin. N-Deisopropyl-fluvastatin is a metabolite of Fluvastatin. N-deisopropyl-fluvastatin belongs to the family of Indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H20FNO4
Average Molecular Weight369.3862
Monoisotopic Molecular Weight369.137636338
IUPAC Name(3S,5R,6E)-7-[3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
Traditional Name(3S,5R,6E)-7-[3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CAS Registry NumberNot Available
SMILES
O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O
InChI Identifier
InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1
InChI KeyPOFAWBXODXSMNI-IGXNXKSNSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyrroles
Direct ParentPhenylpyrroles
Alternative Parents
Substituents
  • 3-phenylpyrrole
  • Indole
  • Indole or derivatives
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Fluorobenzene
  • Halobenzene
  • Halogenated fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Unsaturated fatty acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

  Cell and elements:

Source:

Role

Biological role:

Industrial application:

  Pharmaceutical industry:

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 Solubility0.013 g/LALOGPS
logP2.89ALOGPS
logP2.83ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.55 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity100.79 m³·mol⁻¹ChemAxon
Polarizability38.68 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gvo-5092000000-98c226e0db0d6cca5b03View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-009i-9215550000-0a3e98995d986b86bce3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0019000000-77104d3eea0d9c56b59bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ff0-3079000000-b77c881ed2c8240feabbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-6191000000-daf593e4e9c75594866eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1019000000-fa2240e1d518ebfef548View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r00-9278000000-3c2ece1356bda1648da2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9160000000-55725a772d5d6f7c2ff0View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00214
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
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