Record Information
Version1.0
Creation date2011-09-21 01:31:23 UTC
Update date2017-04-03 05:02:18 UTC
Primary IDFDB027882
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrans-Hexa-dec-2-enoic acid
DescriptionIn humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. Trans-hexa-dec-2-enoic acid is an intermediate in fatty acid biosynthesis. Specifically, trans-hexa-dec-2-enoic acid converted from (R)-3-Hydroxy-hexadecanoic acid via two enzymes; fatty-acid Synthase and 3- Hydroxypalmitoyl- [acyl-carrier-protein] dehydratase (EC: 2.3.1.85 and EC: 4.2.1.61). [HMDB]
CAS Number373-49-9
Structure
Thumb
Synonyms
SynonymSource
trans-Hexa-dec-2-enoateGenerator
(2E)-Hexadecenoic acidChEBI
(e)-2-Hexadecenoic acidChEBI
2-Palmitoleic acidChEBI
2-trans-Hexadecenoic acidChEBI
Gaidic acidChEBI
t-16:1D2ChEBI
t-2-Hexadecenoic acidChEBI
trans-2-Hexadecenoic acidChEBI
trans-Delta(2)-Hexadecenoic acidChEBI
trans-Hexadec-2-enoic acidChEBI
(2E)-HexadecenoateGenerator
(e)-2-HexadecenoateGenerator
2-PalmitoleateGenerator
2-trans-HexadecenoateGenerator
GaidateGenerator
t-2-HexadecenoateGenerator
trans-2-HexadecenoateGenerator
trans-delta(2)-HexadecenoateGenerator
trans-δ(2)-hexadecenoateGenerator
trans-δ(2)-hexadecenoic acidGenerator
trans-Hexadec-2-enoateGenerator
Hexadecenoic acid, (e)-isomerMeSH, HMDB
cis-Hexadecenoic acidMeSH, HMDB
Hexadecenoic acidMeSH, HMDB
Hexadecenoic acid, (Z)-isomerMeSH, HMDB
trans-Hexadecenoic acidMeSH, HMDB
(2e)-HexadecenoateGenerator
(2e)-Hexadecenoic acidChEBI
Predicted Properties
PropertyValueSource
logP6.25ChemAxon
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity78.18 m³·mol⁻¹ChemAxon
Polarizability33.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H30O2
IUPAC name(2E)-hexadec-2-enoic acid
InChI IdentifierInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+
InChI KeyZVRMGCSSSYZGSM-CCEZHUSRSA-N
Isomeric SMILESCCCCCCCCCCCCC\C=C\C(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 Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-017j-5900000000-58442a5c08ea8c4926d0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-017j-5900000000-58442a5c08ea8c4926d0JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-9820000000-ca98f4a0dd8ff557bc6cJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-022i-9551000000-39e4b8ad34555c61b4adJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0190000000-1228a4503bc27bed1ebfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-3960000000-1370ead704dcac4cec1fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9700000000-85e6708e40be2971ffc9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-bb3d892e7f48a711d0ceJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0090000000-6a46dea6de3429b73374JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9440000000-668a65146f3042b031deJSpectraViewer
ChemSpider ID4445870
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5282743
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10735
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
Enzymes
NameGene NameUniProt ID
Fatty acid synthaseFASNP49327
Pathways
NameSMPDB LinkKEGG Link
Fatty Acid BiosynthesisSMP00456 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference