Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:28 UTC
Update Date2020-02-26 21:44:20 UTC
HMDB IDHMDB0029765
Secondary Accession Numbers
  • HMDB29765
Metabolite Identification
Common Name9-Pentadecenoic acid
Description9-Pentadecenoic acid, also known as 9-pentadecenoate, 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. Based on a literature review a small amount of articles have been published on 9-Pentadecenoic acid.
Structure
Data?1582753460
Synonyms
ValueSource
9-PentadecenoateGenerator
(9E)-Pentadec-9-enoateHMDB
Chemical FormulaC15H28O2
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
IUPAC Name(9E)-pentadec-9-enoic acid
Traditional Name(9E)-pentadec-9-enoic acid
CAS Registry Number15451-50-0
SMILES
CCCCC\C=C\CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h6-7H,2-5,8-14H2,1H3,(H,16,17)/b7-6+
InChI KeyDJCQJZKZUCHHAL-VOTSOKGWSA-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
  • Unsaturated fatty acid
  • Straight chain 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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00099 g/LALOGPS
logP10(6.22) g/LALOGPS
logP10(5.45) g/LChemAxon
logS10(-5.4) g/LALOGPS
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity73.6 m³·mol⁻¹ChemAxon
Polarizability31.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.98731661259
DarkChem[M-H]-163.29431661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Pentadecenoic acid,1TMS,#1CCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C1927.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
9-Pentadecenoic acid,1TBDMS,#1CCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C2171.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Pentadecenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8900000000-74196fe89c7d402ebe0b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Pentadecenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05bs-9630000000-86009f8064fbd02780e22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Pentadecenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Pentadecenoic 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 - 9-Pentadecenoic acid 10V, Positive-QTOFsplash10-006x-0290000000-8cbf6b009468b14867512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Positive-QTOFsplash10-000w-6930000000-1d55d6d6e497201d99d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Positive-QTOFsplash10-052f-9500000000-f0e26a020c4f7db2c52c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 10V, Negative-QTOFsplash10-000i-0190000000-40cb4c2879aebb1762562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Negative-QTOFsplash10-000j-1590000000-0f881802a7703221a6672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Negative-QTOFsplash10-0a4l-9400000000-89d6615a9f052f1a61a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 10V, Positive-QTOFsplash10-059y-9450000000-527ba418ce7e7d8b4c492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Positive-QTOFsplash10-067i-9100000000-53e1a4c63d12eb54c3d92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Positive-QTOFsplash10-0apl-9000000000-84977191165ed0ddd18b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 10V, Negative-QTOFsplash10-000i-0090000000-f22e3f63f2c7b0f63a482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Negative-QTOFsplash10-0079-1090000000-5c354321feeec087cfc42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Negative-QTOFsplash10-006x-9200000000-589a5fb90676561fd59f2021-09-25Wishart 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 IDFDB000972
KNApSAcK IDNot Available
Chemspider ID4895964
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6365140
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 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.