Showing metabocard for 9,12,13-TriHOME (BMDB0004708)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:31 UTC
Update Date2020-04-22 15:14:07 UTC
BMDB IDBMDB0004708
Secondary Accession Numbers
  • BMDB04708
Metabolite Identification
Common Name9,12,13-TriHOME
Description9,12,13-TriHOME belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 9,12,13-trihome is considered to be an octadecanoid. Based on a literature review a significant number of articles have been published on 9,12,13-TriHOME.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acidChEBI
9(S),12(S),13(S)-Trihydroxy-10(e)-octadecenoic acidChEBI
9S,12S,13S-Trihydroxy-10E-octadecenoic acidChEBI
(10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoateGenerator
9(S),12(S),13(S)-Trihydroxy-10(e)-octadecenoateGenerator
9S,12S,13S-Trihydroxy-10E-octadecenoateGenerator
Pinellic acidMeSH, HMDB
Chemical FormulaC18H34O5
Average Molecular Weight330.4596
Monoisotopic Molecular Weight330.240624198
IUPAC Name(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
Traditional Name(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
CAS Registry Number97134-11-7
SMILES
CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
InChI KeyMDIUMSLCYIJBQC-MVFSOIOZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.77ALOGPS
logP3.25ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity91.79 m³·mol⁻¹ChemAxon
Polarizability40.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
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, Positivesplash10-01t9-8793000000-4ec3797bc6aecb279c19View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0ufs-8320956000-3d261be1a62b70fb10fbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0169000000-4922950b9eca14aa8455View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00yj-6952000000-20e6d96b68b41142b124View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rx-9410000000-9cfd45c735431ceee09fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-5b501130985f198d7943View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4898000000-4a8ad508f3317957828cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9530000000-1cce1c79d4d82230a45fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0469000000-2c2d43c0fe12624575f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01wb-9853000000-3ace7024fbde5e5ba76dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9200000000-7b4c1043326d453aea8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-e6b8f3955c8a17a9406fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ta-2957000000-9fa930f0f182f5916c3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ika-8930000000-6a822a39ec4bb34b9d24View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004708
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023418
KNApSAcK IDNot Available
Chemspider ID8034429
KEGG Compound IDC14833
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9858729
PDB IDNot Available
ChEBI ID34506
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available