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Showing Compound 9,10,13-Trihydroxystearic acid (FDB002904)

Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2019-11-26 02:58:07 UTC
Primary IDFDB002904
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name9,10,13-Trihydroxystearic acid
Description9,10,13-Trihydroxystearic acid, also known as 9,10,13-trihydroxy-octadecanoate, 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 9,10,13-Trihydroxystearic acid.
CAS Number50439-74-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
9,10,13-TrihydroxystearateGenerator
9,10,13-Trihydroxy-octadecanoateHMDB
9,10,13-Trihydroxystearic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP3.72ALOGPS
logP3.3ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity90.99 m³·mol⁻¹ChemAxon
Polarizability40.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H36O5
IUPAC name9,10,13-trihydroxyoctadecanoic acid
InChI IdentifierInChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)
InChI KeyCDWBHGXGXFTKRD-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(O)CCC(O)C(O)CCCCCCCC(O)=O
Average Molecular Weight332.4754
Monoisotopic Molecular Weight332.256274262
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
  • Hydroxy fatty acid
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.03%; H 10.91%; O 24.06%DFC
Melting PointMp 135-137°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-MS9,10,13-Trihydroxystearic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-07p3-8913000000-b59917273d2133424a6eSpectrum
Predicted GC-MS9,10,13-Trihydroxystearic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9405588000-21da75baeccc4218ef92Spectrum
Predicted GC-MS9,10,13-Trihydroxystearic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS9,10,13-Trihydroxystearic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0169000000-3da109ae55d620d798942015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mk-5942000000-9f40a15f5feb93f6f5a62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0awd-9410000000-bded1fc3148a941cc4d42015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0129000000-fc1aae6a36072f0dfd502015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu0-1945000000-4aa05c2fc1b0260959f42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8900000000-d2ae456cc254163b47b32015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0169000000-365466b1c44a4e4d52d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-9753000000-3cd7c604812015b85e962021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9100000000-b6a00e7d6ecd5ba6e6d42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-85eb8e65723ca3f941662021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1649000000-87fe36d01deab723765f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-076u-6942000000-5d3fffd381a5d98d9afd2021-09-23View Spectrum
NMRNot Available
ChemSpider ID24022689
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 IDHMDB30935
CRC / DFC (Dictionary of Food Compounds) IDCPD35-X:CPD35-X
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