9,10-Dihydroxystearic acid (CHEM025447)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:24:24 UTC
Update Date2016-11-09 01:18:05 UTC
Accession NumberCHEM025447
Identification
Common Name9,10-Dihydroxystearic acid
ClassSmall Molecule
DescriptionA hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
9,10-DHSAChEBI
9,10-Dihydroxystearic acidChEBI
9,10-DihydroxystearinsaeureChEBI
9,10-DiOH 18:0ChEBI
9,10-DiOH C18:0ChEBI
DHSAChEBI
DioxystearinsaeureChEBI
9,10-DihydroxystearateGenerator
9,10-DihydroxyoctadecanoateGenerator
9,10-Dihydroxystearic acid, ammonium saltMeSH
9,10-Dihydroxystearic acid, magnesium saltMeSH
9,10-Dihydroxystearic acid, monocalcium saltMeSH
9,10-Dihydroxystearic acid, sodium saltMeSH
9,10-Dihydroxystearic acid, (r*,s*)-isomerMeSH
9,10-Dihydroxystearic acid, potassium saltMeSH
9,10-Dihydroxystearic acid, (r*,r*)-isomerMeSH
9,10-Dihydroxystearic acid, dicalcium saltMeSH
9,10-Dihydroxystearic acid, lithium saltMeSH
Chemical FormulaC18H36O4
Average Molecular Mass316.482 g/mol
Monoisotopic Mass316.261 g/mol
CAS Registry NumberNot Available
IUPAC Name9,10-dihydroxyoctadecanoic acid
Traditional Name9,10-dihydroxystearic acid
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(O)=O
InChI IdentifierInChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
InChI KeyVACHUYIREGFMSP-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 1,2-diol
  • 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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.047 g/LALOGPS
logP5.27ALOGPS
logP4.68ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity89.32 m³·mol⁻¹ChemAxon
Polarizability39.79 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0294000000-26c1e265f6d9802075adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pk-5950000000-85cad97ee7fa4f9b63e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9310000000-ce262a6e28b5c429f9e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0239000000-87e07a26994d4daae6ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bc-1943000000-6f1287dec7d477262886Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-487470bee2d85d42bdbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0192000000-9efe77ce4b3f4e323d55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-060s-9650000000-7fa0d4e22e21686678f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-09d9259c39c1f417c132Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-77bbbd3729d858745b14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0879000000-fbae1d1c8ddc2770b75aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-7940000000-22be68f05b187392b7bbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302281
FooDB IDFDB004012
Phenol Explorer IDNot Available
KNApSAcK IDC00001214
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID80658
ChEBI ID28724
PubChem Compound IDNot Available
Kegg Compound IDC19622
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15005144