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Showing Compound (E)-3-Hexadecenoic acid (FDB011951)

Record Information
Version1.0
Creation date2010-04-08 22:09:55 UTC
Update date2019-11-26 03:05:49 UTC
Primary IDFDB011951
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-3-Hexadecenoic acid
Description(E)-3-Hexadecenoic acid, also known as (e)-3-hexadecenoate, 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 small amount of articles have been published on (E)-3-Hexadecenoic acid.
CAS Number1686-10-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(e)-3-HexadecenoateGenerator
Cistanoside HHMDB
(3Z)-Hexadec-3-enoateGenerator
delta(3)-Hexadecenoic acidMeSH
delta(3)-Hexadecenoic acid, (e)-isomerMeSH
delta(3)-Hexadecenoic acid, (Z)-isomerMeSH
trans-3-Hexadecenoic acidMeSH
Cistanoside hbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00032 g/LALOGPS
logP6.99ALOGPS
logP5.89ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity78.2 m³·mol⁻¹ChemAxon
Polarizability33.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H30O2
IUPAC name(3Z)-hexadec-3-enoic acid
InChI IdentifierInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13-
InChI KeyPCBKWKNYISJGPJ-YPKPFQOOSA-N
Isomeric SMILESCCCCCCCCCCCC\C=C/CC(O)=O
Average Molecular Weight254.4082
Monoisotopic Molecular Weight254.224580204
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 DescriptorsNot Available
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.54%; H 11.89%; O 12.58%DFC
Melting PointMp 53-54°DFC
Boiling PointNot Available
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(E)-3-Hexadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9420000000-52bf242119e2863d209fSpectrum
Predicted GC-MS(E)-3-Hexadecenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abi-9350000000-8e670a23b682619c70bcSpectrum
Predicted GC-MS(E)-3-Hexadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-68fc29bf138e83cf8c272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-1090000000-1552a733fea04f7e753c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9220000000-7a6c90b26834388d97f72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-3e74125459d9918295122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-1090000000-5eda65f0bfa5669fc53a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9410000000-e9ed48a2cb1a52ca172b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0190000000-4212d741cc1855f248a82016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5980000000-8b1b38b8de49af124d7d2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9800000000-c03b8bfc07a1a7c4367e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9880000000-9c4a4bc5fb6e06b6c1c92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0awa-9400000000-d057be790acdac1d26c12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aov-9000000000-e7aee17b4e7962519c522021-09-25View Spectrum
NMRNot Available
ChemSpider ID4511367
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5355370
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33791
CRC / DFC (Dictionary of Food Compounds) IDHCB13-V:HCB01-Q
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