Showing metabocard for Homophytanic acid (BMDB0002337)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:15 UTC
Update Date2020-04-22 15:10:41 UTC
BMDB IDBMDB0002337
Secondary Accession Numbers
  • BMDB02337
Metabolite Identification
Common NameHomophytanic acid
DescriptionHomophytanic acid, also known as homophytanate, belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on Homophytanic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HomophytanateGenerator
4,8,12,16-TetramethylheptadecanoateHMDB
4,8,12,16-Tetramethylheptadecanoic acidHMDB
4,8,12,16-Tetramethylheptadecanoic acid 4,8,12,16-tetramethylheptadecanoateHMDB
4,8,12,16-Tetramethylheptadecanoic acid 4,8,12,16-tetramethylheptadecanoic acidHMDB
4,8,12,16-Tetramethylheptanoic acidMeSH, HMDB
THMDMeSH, HMDB
Chemical FormulaC21H42O2
Average Molecular Weight326.557
Monoisotopic Molecular Weight326.318480588
IUPAC Name4,8,12,16-tetramethylheptadecanoic acid
Traditional NameTHMD
CAS Registry Number10339-79-4
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O
InChI Identifier
InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)
InChI KeyORMFWDWAJNERRN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Long-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • 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
logP7.61ALOGPS
logP7.85ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)5.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity99.88 m³·mol⁻¹ChemAxon
Polarizability43.12 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, Positivesplash10-01ox-8961000000-65159e78c0ddda623945View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-008i-9443000000-a7866fee2ab214549a97View 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, Positivesplash10-0a4i-0149000000-6bee573783a8423c1338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6973000000-eddf8952b58991337c6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9540000000-e0faf329dfdfbf6f851bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-eb29ba3a7ac28b62192dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a7i-1039000000-dbcd37aefeb91af9c2f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9240000000-0e1cec1277c1cb2c3875View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3239000000-2e4aba816b6c0497b193View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05br-9410000000-bcc11c65a20955e209b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-0ebc276faba272cd8fdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-0816e3e0b09629030158View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2049000000-30db551173f5b7fd1fb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9388000000-7ff369d9f748e6802192View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002337
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022968
KNApSAcK IDNot Available
Chemspider ID2338414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6630
PubChem Compound3080668
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available