1,3-Dilinolein

Details

• Internal ID: b453b1b7-6435-4f55-8f15-af761551be08
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
• SMILES (Isomeric): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChI Key: LYPGMYIQHDZFFD-MAZCIEHSSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₈O₅
• Molecular Weight: 617.00 g/mol
• Exact Mass: 616.50667527 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 13.00

Synonyms

• 15818-46-9
• 1,3-Dilinoleoyl-rac-glycerol
• Glyceryl 1,3-dilinoleate
• 1,3-Glyceryl Dilinoleate
• Linolein, 1,3-di-
• 1,3-dilinoleoylglycerol
• 9,12-Octadecadienoic acid (9Z,12Z)-, 1,1'-(2-hydroxy-1,3-propanediyl) ester
• B07YB21KXB
• Linoleic acid, 2-hydroxytrimethylene ester
• (Z,Z)-9,12-Octadecadienoic Acid 2-Hydroxy-1,3-propanediyl Ester
• [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• 9,12-Octadecadienoic acid (9Z,12Z)-, 2-hydroxy-1,3-propanediyl ester
• 9,12-Octadecadienoic acid (Z,Z)-, 2-hydroxy-1,3-propanediyl ester
• UNII-B07YB21KXB
• SCHEMBL2732836
• CHEBI:75850
• DTXSID701317257
• 1,3-Glyceryl Dilinoleate (>80%)
• PD018370
• 1,3-di-(9Z,12Z)-octadecadienoylglycerol
• CS-0447470
• DG[18:2(omega-6)/0:0/18:2(omega-6)]
• J-009479
• Q27145597
• 1,3-Di-([cis,cis]-9,12-octadecadienoyl)-rac-glycerol, 1,3-Dilinolein
• 2-hydroxypropane-1,3-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate
• 2-Hydroxypropane-1,3-diyl (9Z,9'Z,12Z,12'Z)-bis(octadeca-9,12-dienoate)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.59%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	97.80%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.72%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.01%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.66%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.71%	92.86%
CHEMBL221	P23219	Cyclooxygenase-1	86.64%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.63%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.28%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.58%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	84.05%	97.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.55%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.40%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.85%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.32%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.37%	91.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.37%	86.33%

Plants that contains it

• Sciadopitys verticillata

Cross-Links

• PubChem: 45934042
• LOTUS: LTS0260644
• wikiData: Q27145597