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Showing Compound (R)-2-Hydroxysterculic acid (FDB003062)

Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-26 02:58:25 UTC
Primary IDFDB003062
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-2-Hydroxysterculic acid
Description(R)-2-Hydroxysterculic acid belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (R)-2-Hydroxysterculic acid.
CAS Number14602-38-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(R)-2-HydroxysterculateGenerator
2-Hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoate;HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.0054 g/LALOGPS
logP5.46ALOGPS
logP5.49ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity91.06 m³·mol⁻¹ChemAxon
Polarizability39.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H34O3
IUPAC name2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid
InChI IdentifierInChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)
InChI KeyNIMPMJIXSJYVEO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1
Average Molecular Weight310.4715
Monoisotopic Molecular Weight310.250794954
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.50%; H 11.04%; O 15.46%DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(R)-2-Hydroxysterculic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bc-6490000000-4f8a97ec73ad18dd5cf2Spectrum
Predicted GC-MS(R)-2-Hydroxysterculic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kr-9614200000-7b8c9c6def12cc828d3eSpectrum
Predicted GC-MS(R)-2-Hydroxysterculic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0193000000-1a847e531bc18c72490e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-3980000000-95897ee5ad69895111502015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9630000000-bded3efafbebd079161b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1069000000-2dfc128c7ada19e3f7292015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07bf-0091000000-b0ac824d817d2767ac822015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-09a4-7290000000-8bbf5a629f993d852ade2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0039000000-e5790e475e699f4510762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0049000000-180c04daed9788175e652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fdc3dc3cba3fab823b612021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3159000000-f211444e8c7f247115fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-9535000000-4eedc051559b0ac5fa862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-384cb8f0c2b1a2e137682021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31060
CRC / DFC (Dictionary of Food Compounds) IDCQJ22-C:CQJ23-D
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