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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:46 UTC
Update Date2022-03-07 02:54:49 UTC
HMDB IDHMDB0036223
Secondary Accession Numbers
  • HMDB36223
Metabolite Identification
Common NameDiethylene glycol distearate
DescriptionDiethylene glycol distearate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Diethylene glycol distearate.
Structure
Data?1563862839
Synonyms
ValueSource
Diethylene glycol distearic acidGenerator
Octadecanoic acid, 1,1'-(oxydi-2,1-ethanediyl) esterHMDB
Octadecanoic acid, oxydi-2,1-ethanediyl esterHMDB
Oxydi-2,1-ethanediyl dioctadecanoateHMDB
Oxydiethane-1,2-diyl distearateHMDB
Oxydiethylene stearateHMDB
Stearic acid, oxydiethylene esterHMDB
Witconol cadHMDB
2-[2-(Octadecanoyloxy)ethoxy]ethyl octadecanoic acidGenerator
Diethylene glycol distearateMeSH
Chemical FormulaC40H78O5
Average Molecular Weight639.0443
Monoisotopic Molecular Weight638.584925606
IUPAC Name2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate
Traditional Name2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate
CAS Registry Number109-30-8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChI KeyYKDMBTQVKVEMSA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.51ALOGPS
logP14.36ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity191.18 m³·mol⁻¹ChemAxon
Polarizability87.21 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]+261.65231661259
DarkChem[M-H]-249.84931661259
DeepCCS[M+H]+253.87630932474
DeepCCS[M-H]-251.01430932474
DeepCCS[M-2H]-285.83930932474
DeepCCS[M+Na]+261.19330932474
AllCCS[M+H]+276.432859911
AllCCS[M+H-H2O]+276.132859911
AllCCS[M+NH4]+276.732859911
AllCCS[M+Na]+276.832859911
AllCCS[M-H]-261.232859911
AllCCS[M+Na-2H]-265.432859911
AllCCS[M+HCOO]-270.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethylene glycol distearateCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC4662.0Standard polar33892256
Diethylene glycol distearateCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC3729.6Standard non polar33892256
Diethylene glycol distearateCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC4517.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethylene glycol distearate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0cdr-5497000000-386ae59c5b99ced909582017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 10V, Positive-QTOFsplash10-000i-1095008000-3d989e15484f209291742016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Positive-QTOFsplash10-014r-2293101000-6236e5f5178ab7ca85022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Positive-QTOFsplash10-0100-3390210000-f4114e7ebd551a6e06872016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 10V, Negative-QTOFsplash10-00m0-0091004000-2a3fd09ff940d9a5dd322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Negative-QTOFsplash10-015i-1093001000-4b242dd30d9fe8de80c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Negative-QTOFsplash10-00lu-3091000000-c3f683703fae3d17e3cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 10V, Negative-QTOFsplash10-000i-0014009000-3507f33400cdd9a50c342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Negative-QTOFsplash10-001i-0092003000-763d41761c3b440c8bb42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Negative-QTOFsplash10-00lr-3193000000-ce073e2903b814cca4022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 10V, Positive-QTOFsplash10-000i-4125019000-36cb42238eac80aad8072021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Positive-QTOFsplash10-00y0-9475004000-bfa8a6386cd42bfe69a12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Positive-QTOFsplash10-0aou-9110000000-288ab633611fcef7e58f2021-09-25Wishart 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 IDFDB015081
KNApSAcK IDNot Available
Chemspider ID54985
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61026
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.