Record Information
Version1.0
Creation date2010-04-08 22:14:46 UTC
Update date2019-11-26 03:18:24 UTC
Primary IDFDB020054
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-5-Hydroxydecanoic acid
Descriptionxi-5-Hydroxydecanoic acid, also known as sodium 5-hydroxydecanoate or 5-hydroxy caprate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on xi-5-Hydroxydecanoic acid.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
XI-5-hydroxydecanoateGenerator
5-Hydroxydecanoic acid, monosodium saltHMDB
Sodium 5-hydroxydecanoateHMDB
5-HydroxydecanoateHMDB
5-Hydroxy caprateHMDB
5-Hydroxydecanoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility2.35 g/LALOGPS
logP2.37ALOGPS
logP2.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.15 m³·mol⁻¹ChemAxon
Polarizability22.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O3
IUPAC name5-hydroxydecanoic acid
InChI IdentifierInChI=1S/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChI KeyLMHJFKYQYDSOQO-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(O)CCCC(O)=O
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
Classification
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Secondary alcohol
  • 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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.80%; H 10.71%; O 25.49%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-MSxi-5-Hydroxydecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0600-9400000000-9b2b35fec6af24518594Spectrum
Predicted GC-MSxi-5-Hydroxydecanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01du-9241000000-4afaf9f416a3e37c9dc1Spectrum
Predicted GC-MSxi-5-Hydroxydecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-88832b69a51b434006acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-4900000000-eeb52377cf9443385adfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-0b6e696b770e97e513afSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-51dc27fbd83f75f5d945Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-1900000000-4fc4e038f364a7c50d37Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-e9521b53f1dfa749d114Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-39e985e2c90341d62811Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-5900000000-d02ef18db3599e87358aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c00-9500000000-d3a8f9de1ad13c7bc183Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-6900000000-04f43ed74de3294e326cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-2e15d682f8c61ff2c31eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f2e0c5ab5649c9e2925dSpectrum
NMRNot Available
ChemSpider ID1759
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1825
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40329
CRC / DFC (Dictionary of Food Compounds) IDCQF42-O:MJY59-Y
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