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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:48 UTC
Update Date2022-03-07 02:49:14 UTC
HMDB IDHMDB0002337
Secondary Accession Numbers
  • HMDB02337
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
Data?1582752244
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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
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
Water Solubility5.4e-05 g/LALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+182.80231661259
DarkChem[M-H]-178.35631661259
DeepCCS[M+H]+189.44530932474
DeepCCS[M-H]-187.08730932474
DeepCCS[M-2H]-219.97330932474
DeepCCS[M+Na]+195.53830932474
AllCCS[M+H]+196.532859911
AllCCS[M+H-H2O]+193.932859911
AllCCS[M+NH4]+198.832859911
AllCCS[M+Na]+199.532859911
AllCCS[M-H]-189.932859911
AllCCS[M+Na-2H]-192.032859911
AllCCS[M+HCOO]-194.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Homophytanic acidCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O3245.3Standard polar33892256
Homophytanic acidCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O2202.9Standard non polar33892256
Homophytanic acidCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(O)=O2263.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Homophytanic acid,1TMS,isomer #1CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O[Si](C)(C)C2305.5Semi standard non polar33892256
Homophytanic acid,1TBDMS,isomer #1CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O[Si](C)(C)C(C)(C)C2540.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Homophytanic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-8961000000-65159e78c0ddda6239452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homophytanic acid GC-MS (1 TMS) - 70eV, Positivesplash10-008i-9443000000-a7866fee2ab214549a972017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homophytanic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 10V, Positive-QTOFsplash10-0a4i-0149000000-6bee573783a8423c13382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 20V, Positive-QTOFsplash10-0a4i-6973000000-eddf8952b58991337c6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 40V, Positive-QTOFsplash10-0a4i-9540000000-e0faf329dfdfbf6f851b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 10V, Negative-QTOFsplash10-004i-0019000000-eb29ba3a7ac28b62192d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 20V, Negative-QTOFsplash10-0a7i-1039000000-dbcd37aefeb91af9c2f92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 40V, Negative-QTOFsplash10-0a4l-9240000000-0e1cec1277c1cb2c38752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 10V, Positive-QTOFsplash10-004i-3239000000-2e4aba816b6c0497b1932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 20V, Positive-QTOFsplash10-05br-9410000000-bcc11c65a20955e209b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 40V, Positive-QTOFsplash10-0a4i-9100000000-0ebc276faba272cd8fdc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 10V, Negative-QTOFsplash10-004i-0019000000-0816e3e0b096290301582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 20V, Negative-QTOFsplash10-004i-2049000000-30db551173f5b7fd1fb72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homophytanic acid 40V, Negative-QTOFsplash10-0a4i-9388000000-7ff369d9f748e68021922021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
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 ReferencesNot Available