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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:24 UTC
Update Date2022-03-07 02:52:47 UTC
HMDB IDHMDB0031010
Secondary Accession Numbers
  • HMDB31010
Metabolite Identification
Common NameGlycerol 1,2-dioctacosanoate
DescriptionGlycerol 1,2-dioctacosanoate belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review a small amount of articles have been published on Glycerol 1,2-dioctacosanoate.
Structure
Data?1563862070
Synonyms
ValueSource
Glycerol 1,2-dioctacosanoic acidGenerator
1,2-Di-O-octacosanoylglycerolHMDB
a,b-DimontanylglycerolHMDB
Octacosanoic acid 1-(hydroxymethyl)-1,2-ethanediyl esterHMDB
1-Hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoic acidGenerator
Chemical FormulaC59H116O5
Average Molecular Weight905.5493
Monoisotopic Molecular Weight904.882276822
IUPAC Name1-hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoate
Traditional Name1-hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoate
CAS Registry Number52363-45-8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3
InChI KeyYFICNBBIYKTBLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point82 - 82.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.6e-21 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.85ALOGPS
logP22.67ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity278.12 m³·mol⁻¹ChemAxon
Polarizability127.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+334.44231661259
DarkChem[M-H]-315.44731661259
DeepCCS[M+H]+314.82130932474
DeepCCS[M-H]-312.42530932474
DeepCCS[M-2H]-345.30830932474
DeepCCS[M+Na]+320.73330932474
AllCCS[M+H]+322.932859911
AllCCS[M+H-H2O]+322.732859911
AllCCS[M+NH4]+323.032859911
AllCCS[M+Na]+323.032859911
AllCCS[M-H]-254.032859911
AllCCS[M+Na-2H]-255.732859911
AllCCS[M+HCOO]-257.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-00di-0000000009-29325c7e1b6505dc2d272017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-001r-0000900063-792f756571ec4a1cf8122017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0089-0000900017-83ee661d8010a101bfa22017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-053r-1000900012-303dd30c30bfacab17602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-0a59-2101900000-d14cc03dda0210afaf202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0a4l-9100200000-b26c88c4dea1af589a112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-00di-0000000009-cefd8d2da4b91e2fd10c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-001r-0000900063-71977b394ebe10d13a2e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0089-0000900017-8fe90d4e637bec96982a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Negative-QTOFsplash10-0uka-2000900005-f44d88cd38bb14dfc2682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Negative-QTOFsplash10-00di-1000900000-e95760cd20bdb805f9792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Negative-QTOFsplash10-00di-4101900000-ca951ddbcaec5b082b7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-004i-0000000009-92e68f2fab567915cb1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-004i-0000000009-92e68f2fab567915cb1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0udi-0000190001-c5f8d5ba2a8953ea1fe82021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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
FooDB IDFDB002999
KNApSAcK IDC00057422
Chemspider ID14129245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19421331
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  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.