Record Information
Version1.0
Creation date2010-04-08 22:13:24 UTC
Update date2019-11-26 03:15:28 UTC
Primary IDFDB017942
Secondary Accession Numbers
  • FDB018618
Chemical Information
FooDB Name(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid
Description(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid, also known as 9,12,13-trihydroxyoctadec-10-enoic acid or 9,12,13-todea, 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 (9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid.
CAS Number97134-11-7
Structure
Thumb
Synonyms
SynonymSource
(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoateGenerator
9,12,13-Trihydroxyoctadec-10-enoic acidHMDB
9,12,13-TODEAHMDB
9,12,13-Trihydroxy-10-octadecenoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.77ALOGPS
logP3.25ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity91.79 m³·mol⁻¹ChemAxon
Polarizability39.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H34O5
IUPAC name(10E)-9,12,13-trihydroxyoctadec-10-enoic acid
InChI IdentifierInChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
InChI KeyMDIUMSLCYIJBQC-BUHFOSPRSA-N
Isomeric SMILESCCCCCC(O)C(O)\C=C\C(O)CCCCCCCC(O)=O
Average Molecular Weight330.4596
Monoisotopic Molecular Weight330.240624198
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
  • Unsaturated 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.42%; H 10.37%; O 24.21%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]25D -8 (c, 0.3 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01t9-8793000000-4ec3797bc6aecb279c19Spectrum
Predicted GC-MS(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ufs-8320956000-3d261be1a62b70fb10fbSpectrum
Predicted GC-MS(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ea-0269000000-10d51975f077bc75f572Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ea-6952000000-654dd4cbd82ceb765bd9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05tf-9410000000-df875ccee226730cb831Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0129000000-56a08e880cff3c87fed8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-5897000000-19fd4a3ad97f66cc03b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9420000000-192433e61070389e8a5dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0469000000-2c2d43c0fe12624575f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01wb-9853000000-3ace7024fbde5e5ba76dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9200000000-7b4c1043326d453aea8aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-e6b8f3955c8a17a9406fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ta-2957000000-9fa930f0f182f5916c3eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ika-8930000000-6a822a39ec4bb34b9d24Spectrum
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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDLLX15-G:LCL99-P
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