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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:06:49 UTC
Update Date2021-09-26 23:13:29 UTC
HMDB IDHMDB0257241
Secondary Accession NumbersNone
Metabolite Identification
Common NameRipisartan
Description5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-[1,2,4]triazolo[1,5-c]pyrimidin-2-ol belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-[1,2,4]triazolo[1,5-c]pyrimidin-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ripisartan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ripisartan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
5-Methyl-7-N-propyl-8-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-(1,2,4)-triazolo(1,5-c)pyrimidin-2(3H)-oneMeSH
Chemical FormulaC23H22N8O
Average Molecular Weight426.484
Monoisotopic Molecular Weight426.19165736
IUPAC Name5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2H,3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one
Traditional Name5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one
CAS Registry NumberNot Available
SMILES
CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N1
InChI Identifier
InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)
InChI KeyOLJAPHMBAMBVKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Aryl 1,2,4-triazol-3-one
  • Phenyltetrazole
  • Triazolopyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Triazole
  • Tetrazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.26ALOGPS
logP4.51ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)-0.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity134.34 m³·mol⁻¹ChemAxon
Polarizability45.07 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+199.37130932474
DeepCCS[M-H]-196.97530932474
DeepCCS[M-2H]-229.85830932474
DeepCCS[M+Na]+205.28330932474
AllCCS[M+H]+206.432859911
AllCCS[M+H-H2O]+203.732859911
AllCCS[M+NH4]+208.932859911
AllCCS[M+Na]+209.632859911
AllCCS[M-H]-206.532859911
AllCCS[M+Na-2H]-206.632859911
AllCCS[M+HCOO]-206.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RipisartanCCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N14606.6Standard polar33892256
RipisartanCCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N14056.4Standard non polar33892256
RipisartanCCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N14450.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ripisartan,1TMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N14227.5Semi standard non polar33892256
Ripisartan,1TMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N14064.7Standard non polar33892256
Ripisartan,1TMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N15524.6Standard polar33892256
Ripisartan,1TMS,isomer #2CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N14002.4Semi standard non polar33892256
Ripisartan,1TMS,isomer #2CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N14012.6Standard non polar33892256
Ripisartan,1TMS,isomer #2CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N15582.4Standard polar33892256
Ripisartan,2TMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N14138.9Semi standard non polar33892256
Ripisartan,2TMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N13978.7Standard non polar33892256
Ripisartan,2TMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N15129.9Standard polar33892256
Ripisartan,1TBDMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N14317.0Semi standard non polar33892256
Ripisartan,1TBDMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N14254.8Standard non polar33892256
Ripisartan,1TBDMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N15411.8Standard polar33892256
Ripisartan,1TBDMS,isomer #2CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N14139.6Semi standard non polar33892256
Ripisartan,1TBDMS,isomer #2CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N14175.2Standard non polar33892256
Ripisartan,1TBDMS,isomer #2CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N15467.2Standard polar33892256
Ripisartan,2TBDMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N14356.4Semi standard non polar33892256
Ripisartan,2TBDMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N14375.6Standard non polar33892256
Ripisartan,2TBDMS,isomer #1CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N15022.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ripisartan GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-2019100000-d1479673ebd2ad2955702021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ripisartan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID117238
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]