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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 IDHMDB0031483
Secondary Accession Numbers
  • HMDB31483
Metabolite Identification
Common Name(Z)-4-Heptenal
Description(Z)-4-Heptenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (Z)-4-Heptenal is a biscuit, creamy, and dairy tasting compound (Z)-4-Heptenal has been detected, but not quantified in, milk and milk products. This could make (Z)-4-heptenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-4-Heptenal.
Structure
Data?1563862132
Synonyms
ValueSource
( Z)-Hept-4-enalHMDB
(4Z)-4-HeptenalHMDB
(Z)-4-Hepten-1-alHMDB
4-(Z)-HeptenalHMDB
4-HeptenalHMDB
cis-4-Hepten-1-alHMDB
cis-4-HeptenalHMDB
FEMA 3289HMDB
Hept-4(Z)-enalHMDB
Hept-cis-4-enalHMDB
Chemical FormulaC7H12O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
IUPAC Name(4Z)-hept-4-enal
Traditional Name(4Z)-hept-4-enal
CAS Registry Number6728-31-0
SMILES
CC\C=C/CCC=O
InChI Identifier
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyVVGOCOMZRGWHPI-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point60.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility1810 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.174 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP2.09ALOGPS
logP1.73ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.87 m³·mol⁻¹ChemAxon
Polarizability13.36 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]+126.66531661259
DarkChem[M-H]-121.86431661259
DeepCCS[M+H]+130.95430932474
DeepCCS[M-H]-128.87230932474
DeepCCS[M-2H]-164.68630932474
DeepCCS[M+Na]+139.4430932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.432859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-137.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-4-HeptenalCC\C=C/CCC=O1232.9Standard polar33892256
(Z)-4-HeptenalCC\C=C/CCC=O884.2Standard non polar33892256
(Z)-4-HeptenalCC\C=C/CCC=O907.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-4-Heptenal,1TMS,isomer #1CC/C=C\CC=CO[Si](C)(C)C1108.2Semi standard non polar33892256
(Z)-4-Heptenal,1TMS,isomer #1CC/C=C\CC=CO[Si](C)(C)C1058.9Standard non polar33892256
(Z)-4-Heptenal,1TBDMS,isomer #1CC/C=C\CC=CO[Si](C)(C)C(C)(C)C1333.3Semi standard non polar33892256
(Z)-4-Heptenal,1TBDMS,isomer #1CC/C=C\CC=CO[Si](C)(C)C(C)(C)C1294.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (Z)-4-Heptenal EI-B (Non-derivatized)splash10-069u-9000000000-a21983533c6d768fcdeb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (Z)-4-Heptenal EI-B (Non-derivatized)splash10-069u-9000000000-a21983533c6d768fcdeb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-4-Heptenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9000000000-5d76234766167595db2b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-4-Heptenal 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 - (Z)-4-Heptenal 10V, Positive-QTOFsplash10-03di-5900000000-c4fc4e1ca062617471882016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 20V, Positive-QTOFsplash10-03dj-9300000000-617654f99de1be24ae182016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 40V, Positive-QTOFsplash10-052f-9000000000-82a9a5287591d3b029592016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 10V, Negative-QTOFsplash10-03di-1900000000-5cc68332e2c5838036ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 20V, Negative-QTOFsplash10-03di-4900000000-98926724feb85d968be92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 40V, Negative-QTOFsplash10-0006-9000000000-309b2b36e20f6efa162c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 10V, Positive-QTOFsplash10-067j-9000000000-74f7e39be12fe64dd9e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 20V, Positive-QTOFsplash10-066r-9000000000-6d554f02ccd1f3aa350c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 40V, Positive-QTOFsplash10-066r-9000000000-37fd3c1dc45c345e1a052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 10V, Negative-QTOFsplash10-03di-0900000000-6e2ef191e20e94bd344c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 20V, Negative-QTOFsplash10-0006-9300000000-abb6df9eba9b1698307b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Heptenal 40V, Negative-QTOFsplash10-0pbc-9000000000-1969e278506ca228958c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008061
KNApSAcK IDNot Available
Chemspider ID4515279
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362814
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027821
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .