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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:49:09 UTC
Update Date2023-02-21 17:28:07 UTC
HMDB IDHMDB0040285
Secondary Accession Numbers
  • HMDB40285
Metabolite Identification
Common NameAnapear
DescriptionAnapear 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 Anapear.
Structure
Data?1677000487
Synonyms
ValueSource
Methyl (4E)-octa-4,7-dienoateHMDB
Methyl ester(4E)-4,7-octadienoic acidHMDB
Methyl (4E)-octa-4,7-dienoic acidGenerator
Methyl (4E)-4,7-octadienoic acidGenerator
Chemical FormulaC9H14O2
Average Molecular Weight154.2063
Monoisotopic Molecular Weight154.099379692
IUPAC Namemethyl (4E)-octa-4,7-dienoate
Traditional Namemethyl (4E)-octa-4,7-dienoate
CAS Registry Number189440-77-5
SMILES
COC(=O)CC\C=C\CC=C
InChI Identifier
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+
InChI KeyWUNJOFRDOLDAOY-AATRIKPKSA-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point182.00 to 184.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility212.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.494 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.44ALOGPS
logP2.18ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.21 m³·mol⁻¹ChemAxon
Polarizability17.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.37331661259
DarkChem[M-H]-134.58831661259
DeepCCS[M+H]+136.17330932474
DeepCCS[M-H]-133.60430932474
DeepCCS[M-2H]-169.85730932474
DeepCCS[M+Na]+145.08230932474
AllCCS[M+H]+137.632859911
AllCCS[M+H-H2O]+133.532859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnapearCOC(=O)CC\C=C\CC=C1551.0Standard polar33892256
AnapearCOC(=O)CC\C=C\CC=C1033.2Standard non polar33892256
AnapearCOC(=O)CC\C=C\CC=C1136.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anapear GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gea-9200000000-5418577a6d83d4dba1312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anapear 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 - Anapear 10V, Positive-QTOFsplash10-0ab9-0900000000-6d4a5200436403c55ffd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 20V, Positive-QTOFsplash10-0pis-9600000000-e14b02b0f5e3ed4affdf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 40V, Positive-QTOFsplash10-0uy3-9000000000-eb6baa1d9ca5c8bebec82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 10V, Negative-QTOFsplash10-0udi-0900000000-f1075fad25119792a9c12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 20V, Negative-QTOFsplash10-0uk9-1900000000-862947de9a0925b7bd152017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 40V, Negative-QTOFsplash10-0006-9100000000-2de982696e15d9a49d4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 10V, Positive-QTOFsplash10-00o4-9000000000-8625ed1b04147bfcb0bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 20V, Positive-QTOFsplash10-014i-9000000000-7a310ba390cf60bc59362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 40V, Positive-QTOFsplash10-014i-9000000000-84ff514e8c4e182b420b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 10V, Negative-QTOFsplash10-0fk9-1900000000-87cc841e0935ebef30232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 20V, Negative-QTOFsplash10-0ukc-6900000000-c7c15b9fb8c27441b3342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anapear 40V, Negative-QTOFsplash10-014i-9000000000-5abe47ef9fd6dc3ad02e2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB020006
KNApSAcK IDNot Available
Chemspider ID9161662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10986465
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1612571
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.