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Showing Compound 3-Hydroxycapric acid (FDB022904)

Record Information
Version1.0
Creation date2011-09-21 00:21:29 UTC
Update date2015-07-21 06:57:25 UTC
Primary IDFDB022904
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxycapric acid
Description3-hydroxycapric acid is a normally occurring carboxylic acid in human blood plasma. Medium- and long-chain 3-hydroxymonocarboxylic acids represent intermediates in the beta-oxidation of fatty acids. They accumulate in the plasma of patients with an inherited deficiency of long-chain 3-hydroxyacylCoA dehydrogenase [EC 1.1.1.35]. (PMID: 1912723) 3-hydroxyacyl-CoA dehydrogenase deficiency (HADH) has been described in diverse clinical cases: in cases of juvenile-onset recurrent myoglobinuria, hypoketotic hypoglycemic encephalopathy, in hypertrophic/dilatative cardiomyopathy, in sudden infant death, and in fulminant hepatic failure. (OMIM 231530) 3-hydroxycapric acid has some shape-transforming action on the membrane of intact human erythrocytes. (PMID: 7318031) [HMDB]
CAS Number14292-26-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Hydroxy-decanoic acidChEBI
beta-Hydroxycapric acidChEBI
beta-Hydroxydecanoic acidChEBI
MyrmicacinChEBI
3-Hydroxy-decanoateGenerator
b-HydroxycaprateGenerator
b-Hydroxycapric acidGenerator
beta-HydroxycaprateGenerator
Β-hydroxycaprateGenerator
Β-hydroxycapric acidGenerator
b-HydroxydecanoateGenerator
b-Hydroxydecanoic acidGenerator
beta-HydroxydecanoateGenerator
Β-hydroxydecanoateGenerator
Β-hydroxydecanoic acidGenerator
3-HydroxycaprateGenerator
(+/-)3-hydroxy-decanoateHMDB
(+/-)3-hydroxy-decanoic acidHMDB
10:0(3-OH)HMDB
3-HDAHMDB
3-HydroxydecanoateHMDB
3-Hydroxydecanoic acidHMDB
Myrmicacin, (R)-isomerHMDB
Myrmicacin monosodium (+-)-isomerHMDB
Myrmicacin, (+-)-isomerHMDB
3-Hydroxycapric acidChEBI
3-hydroxy-decanoatehmdb
3-hydroxy-decanoic acidhmdb
Beta-hydroxydecanoatehmdb
Beta-hydroxydecanoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility1.74 g/LALOGPS
logP2.6ALOGPS
logP2.36ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity50.99 m³·mol⁻¹ChemAxon
Polarizability22.35 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O3
IUPAC name3-hydroxydecanoic acid
InChI IdentifierInChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChI KeyFYSSBMZUBSBFJL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(O)CC(O)=O
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
Classification
Description belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0f89-3950000000-4dc7506e884d7c6679d5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0f89-3950000000-4dc7506e884d7c6679d5JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9200000000-87336f9a233c4a22a71aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-010c-9041000000-b9b51f3624f22e4b6c9dJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-0a4i-9000000000-616c6c1304ee3dc8333dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-2aeff09f10b14edd7378JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmr-3900000000-4fee904b5c2c92d5299bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-24d622ab91e6ab095c78JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-2784bb235cdb92debdaaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05p6-2900000000-14df7f9a17a729590ee0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9400000000-0be6c38aa7ce73ab790dJSpectraViewer
ChemSpider ID24790
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID26612
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02203
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference