Showing metabocard for 9'-Carboxy-gamma-tocotrienol (BMDB0095960)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:58:53 UTC
Update Date2020-04-22 18:55:11 UTC
BMDB IDBMDB0095960
Secondary Accession Numbers
  • BMDB95960
Metabolite Identification
Common Name9'-Carboxy-gamma-tocotrienol
Description9'-Carboxy-gamma-tocotrienol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on 9'-Carboxy-gamma-tocotrienol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
9'-Carboxy-g-tocotrienolGenerator
9'-Carboxy-γ-tocotrienolGenerator
gamma-CDMOenHCHMDB
(2E,6E)-9-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoateGenerator
Chemical FormulaC23H32O4
Average Molecular Weight372.4978
Monoisotopic Molecular Weight372.230059512
IUPAC Name(2E,6E)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid
Traditional Name(2E,6E)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid
CAS Registry NumberNot Available
SMILES
C\C(CC\C=C(/C)C(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2
InChI Identifier
InChI=1S/C23H32O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h9-10,14,24H,6-8,11-13H2,1-5H3,(H,25,26)/b15-9+,16-10+/t23-/m1/s1
InChI KeyQSRURDPJEKTSFH-ODPFLYRHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Benzopyran
  • Aromatic monoterpenoid
  • Chromane
  • 1-benzopyran
  • Medium-chain fatty acid
  • Branched fatty acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Alkyl aryl ether
  • Methyl-branched fatty acid
  • Unsaturated fatty acid
  • Fatty acyl
  • Benzenoid
  • Fatty acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
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
logP5.4ALOGPS
logP6.31ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity110.8 m³·mol⁻¹ChemAxon
Polarizability44.14 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0adi-5779000000-8d3c6b46692581e2ac62View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0udj-4159370000-7195e9af8becde263b58View 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, Positivesplash10-0kmi-0429000000-dc65a95053c3e11c0e6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0921000000-37b3605bb8a75795fd9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2910000000-9ac0df4beb7e5e769087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-7bf528b3c3f60dd35755View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0092-0419000000-8a1b81b5337e6aaf5107View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-4915000000-10e34dd9546dd49c4fa1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pbm-0596000000-27f1b5626b2f99d81401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-055f-1490000000-7975e83aea814419d5d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rf-2910000000-08415f638b34c34162f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0009000000-1ba19b7f4d17484699cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0369000000-bb57dbc661d9be7d070fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-0953000000-31db70e8eb5dab82835eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012869
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029193
KNApSAcK IDC00000665
Chemspider ID30776659
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481537
PDB IDNot Available
ChEBI ID174955
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available