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
Version4.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:13:55 UTC
Update Date2017-10-23 19:15:51 UTC
HMDB IDHMDB0061034
Secondary Accession Numbers
  • HMDB61034
Metabolite Identification
Common NameMetabolite M6
DescriptionMetabolite M6 is a metabolite of indinavir. Indinavir (IDV; trade name Crixivan, manufactured by Merck) is a protease inhibitor used as a component of highly active antiretroviral therapy (HAART) to treat HIV infection and AIDS. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H42N4O4
Average Molecular Weight522.6789
Monoisotopic Molecular Weight522.320605852
IUPAC Name(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid
Traditional Name(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid
CAS Registry NumberNot Available
SMILES
CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C12
InChI Identifier
InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25-,26+,27-/m1/s1
InChI KeyMKMGKCALCCOODL-GVPWJHIJSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassIndanes
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Aralkylamine
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Piperazine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

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 Solubility0.026 g/LALOGPS
logP2.08ALOGPS
logP1ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)5.83ChemAxon
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area120.91 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity149.19 m³·mol⁻¹ChemAxon
Polarizability58.02 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-006t-8734930000-4ed0af2ba2acd285e793View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ued-9517626000-ccc6cb483c36e9b5c541View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abi-4100790000-360c016b13b3ab893a74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-7212910000-c7a8526c1d76e4463f94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9241200000-21483fb7006578bcca09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000190000-615a653154a58872aa5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fl0-7734490000-b55072b00450f5e7db8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-9420100000-f1c69624a63d99a572d3View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00373
      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