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Showing Compound (Z)-9-Heptadecenoic acid (FDB003041)

Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-26 02:58:23 UTC
Primary IDFDB003041
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-9-Heptadecenoic acid
Description9E-Heptadecenoic acid, also known as (e)-heptadec-9-enoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 9E-Heptadecenoic acid.
CAS Number1981-50-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
9E-HeptadecenoateGenerator
9E-Heptadecenoic acidHMDB
(9E)-9-Heptadecenoic acidHMDB
(E)-9-Heptadecenoic acidHMDB
FA(17:1(9E))HMDB
(e)-Heptadec-9-enoateGenerator
(E)-Heptadec-9-enoic acidbiospider
9-heptadecylenic Acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00022 g/LALOGPS
logP7.22ALOGPS
logP6.34ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity82.8 m³·mol⁻¹ChemAxon
Polarizability35.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H32O2
IUPAC name(9E)-heptadec-9-enoic acid
InChI IdentifierInChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+
InChI KeyQSBYPNXLFMSGKH-CMDGGOBGSA-N
Isomeric SMILESCCCCCCC\C=C\CCCCCCCC(O)=O
Average Molecular Weight268.4348
Monoisotopic Molecular Weight268.240230268
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.06%; H 12.01%; O 11.92%DFC
Melting PointMp 14.5°DFC
Boiling PointBp0.5 175°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(Z)-9-Heptadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9820000000-6bcec055f3d27ea4b0d1Spectrum
Predicted GC-MS(Z)-9-Heptadecenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009i-9540000000-bcda57a2948f1c39bb9fSpectrum
Predicted GC-MS(Z)-9-Heptadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0090000000-d18ebd9e6dbb4bbbe3872016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-4690000000-0d95cdb136ccb894e3732016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9610000000-2de122b4940aa976d00b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-ec5588054e8c1e802b412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-1090000000-b12c662d928ede232d4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9230000000-a3452335dc9235a9283d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-36c0d9e881e1f25aa9bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-1090000000-4d032d0e12ce18955f8b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9310000000-e98c713cfa0068d3e4c72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-4390000000-0771a912daad2db137302021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apj-9410000000-ab15cb7e43047bd252bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9000000000-3cccae5a2fb3286052d12021-09-22View Spectrum
NMRNot Available
ChemSpider ID4471865
ChEMBL IDNot Available
KEGG Compound IDC16536
Pubchem Compound ID5312440
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31046
CRC / DFC (Dictionary of Food Compounds) IDCQC55-F:CQC58-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference