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Showing Compound alpha-Dimorphecolic acid (FDB003060)

Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2018-05-28 22:16:36 UTC
Primary IDFDB003060
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Dimorphecolic acid
Descriptionalpha-Dimorphecolic acid, also known as a-dimorphecolate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. alpha-Dimorphecolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number73543-67-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-DimorphecolateGenerator
a-Dimorphecolic acidGenerator
alpha-DimorphecolateGenerator
Α-dimorphecolateGenerator
Α-dimorphecolic acidGenerator
(10e,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoateGenerator
(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acidhmdb
(9S,10e,12Z)-9-Hydroxyoctadeca-10,12-dienoateHMDB
(9S,10E,12Z)-9-Hydroxyoctadeca-10,12-dienoic acidhmdb
(9S)-HydroxyoctadecadienoateGenerator
(9S)-Hydroxyoctadecadienoic acidhmdb
(9S)-Hydroxyoctadecadinoiec acidChEBI
[S-(e,Z)]-9-Hydroxy-10,12-octadecadienoateHMDB
[S-(E,Z)]-9-Hydroxy-10,12-Octadecadienoic acidhmdb
9(S)-HODEhmdb
9S-Hydroxy-10e,12Z-octadecadienoateHMDB
9S-Hydroxy-10E,12Z-octadecadienoic acidhmdb
alpha-DimorphecolicHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.0032 g/LALOGPS
logP5.88ALOGPS
logP5.19ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity90.03 m³·mol⁻¹ChemAxon
Polarizability37.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H32O3
IUPAC name(10Z,12E)-9-hydroxyoctadeca-10,12-dienoic acid
InChI IdentifierInChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11-
InChI KeyNPDSHTNEKLQQIJ-SQKGQWCESA-N
Isomeric SMILESCCCCC\C=C\C=C/C(O)CCCCCCCC(O)=O
Average Molecular Weight296.4449
Monoisotopic Molecular Weight296.23514489
Classification
Description Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 72.93%; H 10.88%; O 16.19%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]400 +1.5 (c, 1.6 in hexane)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0090000000-9edfb0d1ce954a62c7422016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-6590000000-bf044894de0d32745a882016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9210000000-3859d2d1305a9293e4ce2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-cb87e5a91d0ade94a4da2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1290000000-b10feffea7912d9947432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9620000000-a030dd65d92c57156f492016-08-03View Spectrum
NMRNot Available
ChemSpider ID4472255
ChEMBL IDNot Available
KEGG Compound IDC14767
Pubchem Compound ID5312830
Pubchem Substance IDNot Available
ChEBI ID34496
Phenol-Explorer IDNot Available
DrugBank IDDB07302
HMDB IDHMDB04670
CRC / DFC (Dictionary of Food Compounds) IDCQG98-O:CQH01-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID9HO
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 IDS
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