Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:47 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032260
Secondary Accession Numbers
  • HMDB32260
Metabolite Identification
Common NameEthylene glycol distearate
DescriptionEthylene 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 Ethylene glycol distearate.
Structure
Data?1563862239
Synonyms
ValueSource
Ethylene glycol distearic acidGenerator
1,2-Ethanediyl bis(octadecanoate)HMDB
Alkamuls egdsHMDB
EGDSHMDB
Elfan L 310HMDB
Emalex eg-di-SHMDB
Emerest 2355HMDB
Ethane-1,2-diyl dioctadecanoateHMDB
Ethylene distearateHMDB
Ethylene glycol dioctadecanoateHMDB
Ethylene glycol distearate vaHMDB
Ethylene glycol, distearateHMDB
Ethylene stearateHMDB
Genapol PMSHMDB
Kemester egdsHMDB
kessco EgdsHMDB
Lexemul egdsHMDB
lipo EgdsHMDB
Mapeg egdsHMDB
Mcalester egdsHMDB
Octadecanoic acid, 1,1'-(1,2-ethanediyl) esterHMDB
Octadecanoic acid, 1,2-ethanediyl esterHMDB
Pegosperse 50 DSHMDB
Rewopal PG 280HMDB
Rita edgsHMDB
Secoster DMSHMDB
Stearic acid, ethylene esterHMDB
Stearic acid, ethylene ester (8ci)HMDB
Chemical FormulaC38H74O4
Average Molecular Weight594.9918
Monoisotopic Molecular Weight594.558710856
IUPAC Name2-(octadecanoyloxy)ethyl octadecanoate
Traditional Nameglycol distearate
CAS Registry Number627-83-8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChI KeyFPVVYTCTZKCSOJ-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
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point79 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.72ALOGPS
logP14.41ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity180.14 m³·mol⁻¹ChemAxon
Polarizability81.8 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]+255.34431661259
DarkChem[M-H]-245.87931661259
DeepCCS[M+H]+244.7530932474
DeepCCS[M-H]-241.9330932474
DeepCCS[M-2H]-276.80830932474
DeepCCS[M+Na]+252.16130932474
AllCCS[M+H]+270.432859911
AllCCS[M+H-H2O]+269.932859911
AllCCS[M+NH4]+270.932859911
AllCCS[M+Na]+271.032859911
AllCCS[M-H]-252.132859911
AllCCS[M+Na-2H]-255.932859911
AllCCS[M+HCOO]-260.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethylene glycol distearateCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC4459.3Standard polar33892256
Ethylene glycol distearateCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC3789.1Standard non polar33892256
Ethylene glycol distearateCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC4238.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethylene glycol distearate GC-MS (Non-derivatized) - 70eV, Positivesplash10-02t9-4394100000-befafa65aab39d3796292017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 10V, Positive-QTOFsplash10-00kb-0095080000-35f949396a00d11da1542016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 20V, Positive-QTOFsplash10-02vj-1293010000-b1264d19b17e9af1e6fb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 40V, Positive-QTOFsplash10-0109-2390210000-9bbfa3d537939e3b95962016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 10V, Negative-QTOFsplash10-00l6-0091040000-1ffe7b7f0b9e8297f58b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 20V, Negative-QTOFsplash10-0159-0092010000-4f4b9d6b013367768d012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 40V, Negative-QTOFsplash10-00m3-3090000000-dbc9b4c87157102120522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 10V, Negative-QTOFsplash10-0006-0054090000-8d21282ec8934e653eda2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 20V, Negative-QTOFsplash10-0007-1093030000-f7bbed5d48e03032d4b02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 40V, Negative-QTOFsplash10-001i-2094000000-0041f1a461d0a16048782021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 10V, Positive-QTOFsplash10-0002-4114190000-14bc4b7ee26695564c592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 20V, Positive-QTOFsplash10-05r1-9344140000-6f4ac64a89efc7fc26dc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene glycol distearate 40V, Positive-QTOFsplash10-0a4l-9100000000-f507209a281f0afadebf2021-09-25Wishart 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 IDFDB009375
KNApSAcK IDNot Available
Chemspider ID55120
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlycol distearate
METLIN IDNot Available
PubChem Compound61174
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.