| Common Name |
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate
| Description |
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate is found in fats and oils. Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate is a minor component of sunflower oil and other vegetable oilsGlycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate belongs to the family of Triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol moleclie through ester linkages.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29554 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate)
| Synonyms |
| Value |
Source |
1AaqHMDB
1HEgHMDB
1SIVHMDB
5-(Ala-ala) val-val-ome deriv.HMDB
a,b-DilinoleostearinHMDB
ALA-ala-phe-psi((S)-CHOH-CH2)-gly-val-val-omeHMDB
Ala-ala-phe.psi.[CH(OH)CH2]gly-val-val-OCH3HMDB
Ala-ala-phepsi(CH(OH)CH2)gly-val-val-OCH3HMDB
C-Terminal inhibitor 1HMDB
GLIHMDB
Glycerol 1-octadecanoate 2,3-di-(9Z,12Z-octadecadienoate)HMDB
Hydroxyethylene isostere analog(aa-II-VV-ome)HMDB
PSIHMDB
| Chemical Formlia |
C57H102O6
| Average Molecliar Weight |
883.4162
| Monoisotopic Molecliar Weight |
882.767640996
| IUPAC Name |
1-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate
| Traditional Name |
1-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate
| CAS Registry Number |
2190-17-2
| SMILES |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
| InChI Identifier |
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31-53H2,1-3H3/b19-16+,21-18+,28-25+,30-27+
| InChI Key |
PJHDLKOEJMDTBE-QEDARVKJSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol moleclie through ester linkages.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Glycerolipids
| Sub Class |
Triradylcglycerols
| Direct Parent |
Triacylglycerols
| Alternative Parents |
Lineolic acids and derivatives
Tricarboxylic acids and derivatives
Fatty acid esters
Carboxylic acid esters
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Triacyl-sn-glycerol
Octadecanoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility6.52e-06 mg/mLALOGPS
logP10.8ALOGPS
logP20.14ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 Å2ChemAxon
Rotatable Bond Count52ChemAxon
Refractivity273.36 m3·mol-1ChemAxon
Polarizability115.51 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000705
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29554
| Metagene Link |
HMDB29554
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Madrasin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 8904643
