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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:46 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031951
Secondary Accession Numbers
  • HMDB31951
Metabolite Identification
Common Name28-Methyl-27-nonacosenoic acid
Description28-Methyl-27-nonacosenoic acid, also known as 28-methylnonacos-27-enoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a small amount of articles have been published on 28-Methyl-27-nonacosenoic acid.
Structure
Data?1563862196
Synonyms
ValueSource
28-Methyl-27-nonacosenoateGenerator
28-Methylnonacos-27-enoateHMDB
Chemical FormulaC30H58O2
Average Molecular Weight450.7803
Monoisotopic Molecular Weight450.4436811
IUPAC Name28-methylnonacos-27-enoic acid
Traditional Name28-methylnonacos-27-enoic acid
CAS Registry Number194345-53-4
SMILES
CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)
InChI KeyZMHHQHCAPNQNJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Branched fatty acid
  • Unsaturated 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point104 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.6e-09 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.3e-05 g/LALOGPS
logP9.88ALOGPS
logP11.92ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity142.3 m³·mol⁻¹ChemAxon
Polarizability63.52 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]+221.25731661259
DarkChem[M-H]-218.82431661259
DeepCCS[M+H]+212.0230932474
DeepCCS[M-H]-209.66230932474
DeepCCS[M-2H]-242.54930932474
DeepCCS[M+Na]+218.11330932474
AllCCS[M+H]+231.832859911
AllCCS[M+H-H2O]+230.132859911
AllCCS[M+NH4]+233.432859911
AllCCS[M+Na]+233.932859911
AllCCS[M-H]-219.432859911
AllCCS[M+Na-2H]-223.732859911
AllCCS[M+HCOO]-228.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
28-Methyl-27-nonacosenoic acidCC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O4576.7Standard polar33892256
28-Methyl-27-nonacosenoic acidCC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O3239.2Standard non polar33892256
28-Methyl-27-nonacosenoic acidCC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O3359.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
28-Methyl-27-nonacosenoic acid,1TMS,isomer #1CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C3453.9Semi standard non polar33892256
28-Methyl-27-nonacosenoic acid,1TBDMS,isomer #1CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C3763.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8951000000-f9ff1c872804076970002017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0avu-9550020000-0329be88fe172ad32c492017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Methyl-27-nonacosenoic 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 - 28-Methyl-27-nonacosenoic acid 10V, Positive-QTOFsplash10-0ue9-0001900000-aec6085272a5ef6f4ad22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Positive-QTOFsplash10-0a4i-1437900000-ab4bb0996b70dd156c452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Positive-QTOFsplash10-00lg-6749000000-8b9ce82db83d8574c6872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 10V, Negative-QTOFsplash10-0002-0000900000-d92f214bf392a90283b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Negative-QTOFsplash10-052b-1000900000-533854b00d6bbdec85ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Negative-QTOFsplash10-0a4l-9111200000-ca9e5d90c57da9c6ef872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 10V, Positive-QTOFsplash10-0f89-5103900000-c1fe0f3e056e476632932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Positive-QTOFsplash10-00lr-9105500000-7bb2d9ad4778c80555a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Positive-QTOFsplash10-05o1-9000000000-17b977698291e87d2acf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 10V, Negative-QTOFsplash10-0002-0000900000-8f63354e1f021e8d6b172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 20V, Negative-QTOFsplash10-000t-1000900000-a0261f525eb7a108e1082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Methyl-27-nonacosenoic acid 40V, Negative-QTOFsplash10-0006-9100100000-56498982057d52820ced2021-09-22Wishart 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 IDFDB008642
KNApSAcK IDNot Available
Chemspider ID30776924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85742837
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1828981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.