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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:39:28 UTC
Update Date2022-09-22 18:35:06 UTC
HMDB IDHMDB0341201
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrinexapac
Descriptiontrinexapac, also known as cimectacarb, belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. trinexapac is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
(RS)-4-Cyclopropyl(hydroxy)methylene-3,5-dioxocyclohexanecarboxylic acidChEBI
4-(Cyclopropylhydroxymethylene)-3,5-dioxocyclohexanecarboxylic acidChEBI
CimectacarbChEBI
CimetacarbChEBI
(RS)-4-Cyclopropyl(hydroxy)methylene-3,5-dioxocyclohexanecarboxylateGenerator
4-(Cyclopropylhydroxymethylene)-3,5-dioxocyclohexanecarboxylateGenerator
4-[Cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylateGenerator
Chemical FormulaC11H12O5
Average Molecular Weight224.212
Monoisotopic Molecular Weight224.068473486
IUPAC Name4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylic acid
Traditional Nametrinexapac
CAS Registry NumberNot Available
SMILES
OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
InChI Identifier
InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-
InChI KeyDFFWZNDCNBOKDI-KTKRTIGZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassVinylogous acids
Sub ClassNot Available
Direct ParentVinylogous acids
Alternative Parents
Substituents
  • Vinylogous acid
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Enol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP0.27ALOGPS
logP0.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.55 m³·mol⁻¹ChemAxon
Polarizability21.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trinexapac 10V, Positive-QTOFsplash10-014i-9040000000-20af30583071f6c268422019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trinexapac 20V, Positive-QTOFsplash10-014i-9430000000-90c3f16e1f799d43b0092019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trinexapac 40V, Positive-QTOFsplash10-014l-9000000000-8ab239241e27e663e97f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trinexapac 10V, Negative-QTOFsplash10-00di-0590000000-868335795bec17fff66c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trinexapac 20V, Negative-QTOFsplash10-014i-9520000000-c4abdbdc25592a258b632019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trinexapac 40V, Negative-QTOFsplash10-00ko-9400000000-8c04821fcff4feed8cbb2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected 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 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 ID83454
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]