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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:05 UTC
Update Date2023-02-21 17:19:19 UTC
HMDB IDHMDB0029859
Secondary Accession Numbers
  • HMDB29859
Metabolite Identification
Common NameMethyl (xi)-3-nonenoate
DescriptionMethyl (xi)-3-nonenoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl (xi)-3-nonenoate.
Structure
Data?1676999959
Synonyms
ValueSource
Methyl (XI)-3-nonenoic acidGenerator
3-Nonenoic acid, methyl esterHMDB
FEMA 3710HMDB
Methyl 3-nonenoateHMDB
Methyl non-3-enoateHMDB
Methyl (3Z)-non-3-enoic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Namemethyl (3Z)-non-3-enoate
Traditional Namemethyl (3Z)-non-3-enoate
CAS Registry Number13481-87-3
SMILES
CCCCC\C=C/CC(=O)OC
InChI Identifier
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3/b8-7-
InChI KeyMTDCXFZGUVZRSQ-FPLPWBNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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 effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point90.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility52.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.385 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.081 g/LALOGPS
logP3.9ALOGPS
logP2.93ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.76 m³·mol⁻¹ChemAxon
Polarizability20.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.16831661259
DarkChem[M-H]-142.07431661259
DeepCCS[M+H]+133.74930932474
DeepCCS[M-H]-129.930932474
DeepCCS[M-2H]-167.00930932474
DeepCCS[M+Na]+142.6830932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+147.232859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-144.832859911
AllCCS[M+Na-2H]-146.532859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl (xi)-3-nonenoateCCCCC\C=C/CC(=O)OC1515.4Standard polar33892256
Methyl (xi)-3-nonenoateCCCCC\C=C/CC(=O)OC1188.3Standard non polar33892256
Methyl (xi)-3-nonenoateCCCCC\C=C/CC(=O)OC1263.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (xi)-3-nonenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i3-9400000000-f8dcf777756d66aacee12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (xi)-3-nonenoate 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 - Methyl (xi)-3-nonenoate 10V, Positive-QTOFsplash10-00dr-0900000000-316151fe58be2348f1f12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 20V, Positive-QTOFsplash10-00ds-9700000000-7d3e697adbea93badd5c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 40V, Positive-QTOFsplash10-052f-9000000000-31ecaa371cd553d15e882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 10V, Negative-QTOFsplash10-014i-0900000000-f8be32d88156700869302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 20V, Negative-QTOFsplash10-014r-1900000000-1b6de3bc81e4e8731eb62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 40V, Negative-QTOFsplash10-0006-9400000000-e2582a3d84b3e5afd2b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 10V, Positive-QTOFsplash10-067m-9200000000-bfc13f8faf34c6880e3e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 20V, Positive-QTOFsplash10-066u-9000000000-cab0881420f337f712c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 40V, Positive-QTOFsplash10-0aou-9000000000-16a39c158c790b0334f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 10V, Negative-QTOFsplash10-00kr-0900000000-c593c483f0ad931a8aa02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 20V, Negative-QTOFsplash10-014i-0900000000-b70501e7491b54e1afd12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (xi)-3-nonenoate 40V, Negative-QTOFsplash10-0apm-9000000000-25c653ba10be534a3e0f2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB001081
KNApSAcK IDNot Available
Chemspider ID21587164
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14690973
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037561
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.