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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:36 UTC
Update Date2022-03-07 02:52:59 UTC
HMDB IDHMDB0031484
Secondary Accession Numbers
  • HMDB31484
Metabolite Identification
Common Name2-Heptenoic acid
Description2-Heptenoic acid, also known as 7:1, N-5 trans or (e)-2-heptenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 2-Heptenoic acid.
Structure
Data?1563862132
Synonyms
ValueSource
(e)-2-Heptenoic acidChEBI
7:1, N-5 transChEBI
C7:1, N-5 transChEBI
Hept-2t-enoic acidChEBI
Hept-2t-ensaeureChEBI
trans-2-Heptenoic acidChEBI
trans-acide heptene-2-oiqueChEBI
trans-Hept-2-enoic acidChEBI
trans-Hept-2-ensaeureChEBI
(e)-2-HeptenoateGenerator
Hept-2t-enoateGenerator
trans-2-HeptenoateGenerator
trans-Hept-2-enoateGenerator
2-HeptenoateGenerator
(e)-Hept-2-enoic acidChEBI, HMDB
(e)-Hept-2-enoateGenerator, HMDB
2-Heptenic acidHMDB
Hept-2-enoic acidHMDB
Hex-1-ene-1-carboxylic acidHMDB
a-HeptenoateGenerator
a-Heptenoic acidGenerator
alpha-HeptenoateGenerator
Α-heptenoateGenerator
Α-heptenoic acidGenerator
Chemical FormulaC7H12O2
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
IUPAC Name(2E)-hept-2-enoic acid
Traditional Name(E)-2-heptenoic acid
CAS Registry Number18999-28-5
SMILES
CCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
InChI KeyYURNCBVQZBJDAJ-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-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 Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point224.00 to 228.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2389 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.186 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.59 g/LALOGPS
logP2.41ALOGPS
logP2.25ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.77 m³·mol⁻¹ChemAxon
Polarizability14.36 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]+131.92831661259
DarkChem[M-H]-127.63331661259
DeepCCS[M+H]+134.47530932474
DeepCCS[M-H]-131.69630932474
DeepCCS[M-2H]-168.22630932474
DeepCCS[M+Na]+143.11730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Heptenoic acidCCCC\C=C\C(O)=O2090.6Standard polar33892256
2-Heptenoic acidCCCC\C=C\C(O)=O1110.5Standard non polar33892256
2-Heptenoic acidCCCC\C=C\C(O)=O1121.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Heptenoic acid,1TMS,isomer #1CCCC/C=C/C(=O)O[Si](C)(C)C1220.5Semi standard non polar33892256
2-Heptenoic acid,1TBDMS,isomer #1CCCC/C=C/C(=O)O[Si](C)(C)C(C)(C)C1441.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-bf076a570fda949c9d7c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9300000000-061f7c4ac9e7d7935c992017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptenoic 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 - 2-Heptenoic acid 10V, Positive-QTOFsplash10-01t9-3900000000-2444977204cf89f66c012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 20V, Positive-QTOFsplash10-0159-9200000000-7c291d5de5205546035f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 40V, Positive-QTOFsplash10-00kf-9000000000-8eb35284fa6c2ae3e9fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 10V, Negative-QTOFsplash10-004i-1900000000-024156a01be0710ecfd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 20V, Negative-QTOFsplash10-0059-6900000000-55b550176613ad972ddf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 40V, Negative-QTOFsplash10-0536-9100000000-47b2d7eb5638893040ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-aa39684fdf4e1f7af3092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 20V, Negative-QTOFsplash10-052f-9600000000-634f99268823b7c2e9062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 40V, Negative-QTOFsplash10-014l-9000000000-65df628afae35b2b671f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 10V, Positive-QTOFsplash10-0a4l-9200000000-897e7dd738f8e0a75f342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 20V, Positive-QTOFsplash10-0aou-9000000000-d539f4ee3804620624d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptenoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-d7abb3c5cccad8e86b682021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB014141
KNApSAcK IDC00011896
Chemspider ID4445836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282709
PDB IDNot Available
ChEBI ID38364
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1436261
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.