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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:17 UTC
Update Date2023-02-21 17:18:51 UTC
HMDB IDHMDB0029585
Secondary Accession Numbers
  • HMDB29585
Metabolite Identification
Common NameMethyl 10-undecenoate
DescriptionMethyl 10-undecenoate, also known as methyl 10-undecanoic acid, 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 significant number of articles have been published on Methyl 10-undecenoate.
Structure
Data?1676999931
Synonyms
ValueSource
10-Undecylenic acid methyl esterChEBI
Methyl 10-undecanoateChEBI
10-Undecylenate methyl esterGenerator
Methyl 10-undecanoic acidGenerator
Methyl 10-undecenoic acidGenerator
10-Hendecenoic acid, methyl esterHMDB
10-Undecenoic acid methyl esterHMDB
10-Undecenoic acid, methyl esterHMDB
Methyl 10-undecenateHMDB
Methyl ester OF 10-undecenoic acidHMDB
Methyl undecenateHMDB
Methyl undecenoateHMDB
Undecenoic acid, methyl esterHMDB
Undecylenic acid methyl esterHMDB
Undecylenic acid, methyl esterHMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Namemethyl undec-10-enoate
Traditional Namemethyl undec-10-enoate
CAS Registry Number111-81-9
SMILES
COC(=O)CCCCCCCCC=C
InChI Identifier
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
InChI KeyKISVAASFGZJBCY-UHFFFAOYSA-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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point27.5 °CNot Available
Boiling Point245.00 to 248.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP4.453 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.003 g/LALOGPS
logP4.44ALOGPS
logP3.88ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability24.95 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]+149.8331661259
DarkChem[M-H]-149.59631661259
DeepCCS[M+H]+153.64130932474
DeepCCS[M-H]-150.85730932474
DeepCCS[M-2H]-186.73330932474
DeepCCS[M+Na]+162.2730932474
AllCCS[M+H]+153.132859911
AllCCS[M+H-H2O]+149.432859911
AllCCS[M+NH4]+156.532859911
AllCCS[M+Na]+157.532859911
AllCCS[M-H]-153.532859911
AllCCS[M+Na-2H]-154.932859911
AllCCS[M+HCOO]-156.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 10-undecenoateCOC(=O)CCCCCCCCC=C1717.5Standard polar33892256
Methyl 10-undecenoateCOC(=O)CCCCCCCCC=C1363.1Standard non polar33892256
Methyl 10-undecenoateCOC(=O)CCCCCCCCC=C1441.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-00m0-9200000000-050afee53e08a93ecb262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-0abc-9200000000-f1efe8e848066cb630a92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-00dj-9300000000-e0116ed5dfa3afdc94a42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-05fu-9100000000-487cec931827f3f1b7242017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-00m1-9400000000-2ff1bcc56e21d64920aa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-05fu-9100000000-e91d6f18ada0536039522017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-00m0-9200000000-050afee53e08a93ecb262018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-0abc-9200000000-f1efe8e848066cb630a92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-00dj-9300000000-e0116ed5dfa3afdc94a42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-05fu-9100000000-487cec931827f3f1b7242018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-00m1-9400000000-2ff1bcc56e21d64920aa2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 10-undecenoate EI-B (Non-derivatized)splash10-05fu-9100000000-e91d6f18ada0536039522018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 10-undecenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0as3-9500000000-f8c41f6981c790e7e9582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 10-undecenoate 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 10-undecenoate 10V, Positive-QTOFsplash10-00kb-0900000000-6b22d982166dcd90f14f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Positive-QTOFsplash10-017j-4900000000-7563d96539444f42e0532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Positive-QTOFsplash10-05nf-9100000000-7da463380284b60687892016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 10V, Negative-QTOFsplash10-0002-0900000000-0a720c3fc9d2123611d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Negative-QTOFsplash10-00kb-1900000000-1f0d99bf0a06120b46262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Negative-QTOFsplash10-052f-9400000000-c0bf24509951fd87f1892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 10V, Positive-QTOFsplash10-000t-9500000000-a4f14f2ffa1fd00dac0c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Positive-QTOFsplash10-0api-9000000000-c8fc86eae09caecfaba12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Positive-QTOFsplash10-0aou-9000000000-e401221d2a9b1fc91a722021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 10V, Negative-QTOFsplash10-014j-0900000000-4d95b098c2f2afea63062021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 20V, Negative-QTOFsplash10-014i-1900000000-d87a65d3086a7a613a7d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 10-undecenoate 40V, Negative-QTOFsplash10-01bc-9500000000-501ce6141af3116259b12021-09-25Wishart 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 IDFDB000744
KNApSAcK IDNot Available
Chemspider ID7846
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8138
PDB IDNot Available
ChEBI ID87493
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019631
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.