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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:42 UTC
Update Date2019-07-23 06:31:40 UTC
HMDB IDHMDB0040168
Secondary Accession Numbers
  • HMDB40168
Metabolite Identification
Common NameGlycerol 1-(5-hydroxydodecanoate)
DescriptionButter-like flavouring ingredient.
Structure
Data?1563863500
Synonyms
ValueSource
1,2,3-Propanetriol mono(5-hydroxydodecanoate)HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoateHMDB
2,3-Dihydroxypropyl 5-hydroxylaurateHMDB
5-Hydroxydodecanoic acid, monoester with glycerolHMDB
Dodecanoic acid, 5-hydroxy-, 2,3-dihydroxypropyl esterHMDB
Dodecanoic acid, 5-hydroxy-, monoester with glycerolHMDB
Glycerol 5-hydroxydodecanoateHMDB
Glycerol, mono(5-hydroxydodecanoate)HMDB
Glyceryl 5-hydroxydodecanoateHMDB
Glyceryl mono(5-hydroxydodecanoate)HMDB
Chemical FormulaC15H30O5
Average Molecular Weight290.3957
Monoisotopic Molecular Weight290.20932407
IUPAC Name2,3-dihydroxypropyl 5-hydroxydodecanoate
Traditional Name2,3-dihydroxypropyl 5-hydroxydodecanoate
CAS Registry Number26446-32-2
SMILES
CCCCCCCC(O)CCCC(=O)OCC(O)CO
InChI Identifier
InChI=1S/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3
InChI KeyKCEQGTJBAICOKH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Fatty alcohol
  • Fatty acid ester
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP2.2ALOGPS
logP1.92ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.37 m³·mol⁻¹ChemAxon
Polarizability34.7 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-1093-4190200000-a84e846e0fb3b88372aeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-5b0111d0d94a24dbc7b7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-5b0111d0d94a24dbc7b7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bmq-0393000000-30c57096fd55ca40e4bcJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019877
KNApSAcK IDNot Available
Chemspider ID152949
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound175553
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.