Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:55 UTC
Update date2018-05-29 01:07:51 UTC
Primary IDFDB013796
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePaullinic acid
DescriptionIsolated from herring oil and rapeseed oil and from various Sapindaceae. Paullinic acid is found in fats and oils and fishes.
CAS Number17735-94-3
Structure
Thumb
Synonyms
SynonymSource
(13Z)-Eicos-13-enoic acidChEBI
(Z)-13-Eicosenoic acidChEBI
(Z)-13-Icosenoic acidChEBI
(Z)-Eicos-13-enoic acidChEBI
13Z-Eicosenoic acidChEBI
C20:1N-7ChEBI
cis-13-Eicosenoic acidChEBI
(13Z)-Eicos-13-enoateGenerator
(Z)-13-EicosenoateGenerator
(Z)-13-IcosenoateGenerator
(Z)-Eicos-13-enoateGenerator
13Z-EicosenoateGenerator
cis-13-EicosenoateGenerator
PaullinateGenerator
Paullinic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility5.0e-05 g/LALOGPS
logP8.4ALOGPS
logP7.67ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity96.6 m³·mol⁻¹ChemAxon
Polarizability41.34 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H38O2
IUPAC name(13Z)-icos-13-enoic acid
InChI IdentifierInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7-
InChI KeyURXZXNYJPAJJOQ-FPLPWBNLSA-N
Isomeric SMILESCCCCCC\C=C/CCCCCCCCCCCC(O)=O
Average Molecular Weight310.5145
Monoisotopic Molecular Weight310.28718046
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 77.36%; H 12.33%; O 10.30%DFC
Melting Point13.4 oC
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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9550000000-a568fde49f01f4bff86fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9651000000-0b21c94910de55c98564View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-1097000000-38aaf259252ef8f75073View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-5491000000-60604ba44c7420adfc6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-8950000000-73d56613f4cb3b60203dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0029000000-96e19787c146e6cffec7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2079000000-7b58a38dd8fd32b3b5acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9140000000-757a0134c1c27398f2caView in MoNA
ChemSpider ID4471943
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5312518
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35159
CRC / DFC (Dictionary of Food Compounds) IDJHP63-H:JHG21-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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