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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:46:41 UTC
Update Date2022-09-22 18:34:52 UTC
HMDB IDHMDB0341376
Secondary Accession NumbersNone
Metabolite Identification
Common NamePrimin
Descriptionprimin belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. primin is an extremely weak basic (essentially neutral) compound (based on its pKa). A 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position.
Structure
Thumb
Synonyms
ValueSource
2-Methoxy-6-N-pentyl-1,4-benzoquinoneChEBI
2-Methoxy-6-N-pentyl-p-benzoquinoneChEBI
2-Methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dioneChEBI
2-Methoxy-6-pentylcyclohexa-2,5-diene-1,4-dioneChEBI
Chemical FormulaC12H16O3
Average Molecular Weight208.257
Monoisotopic Molecular Weight208.109944375
IUPAC Name2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
Traditional Nameprimin
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC(=O)C=C(OC)C1=O
InChI Identifier
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
InChI KeyWLWIMKWZMGJRBS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentP-benzoquinones
Alternative Parents
Substituents
  • P-benzoquinone
  • Vinylogous ester
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP2.81ALOGPS
logP2.79ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.51 m³·mol⁻¹ChemAxon
Polarizability22.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00002854
Chemspider IDNot Available
KEGG Compound IDC10390
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84800
PDB IDNot Available
ChEBI ID8413
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]