1,2-Dilinoleoyl-sn-glycerol

Details

• Internal ID: e3b655ab-ebfb-47a4-9da8-7b437b8b6bee
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC
• SMILES (Isomeric): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=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)43-36-37(35-40)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-/t37-/m0/s1
• InChI Key: MQGBAQLIFKSMEM-ZHARMHCNSA-N
• Popularity: 8 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

• 24529-89-3
• Linolein, 1,2-di-, l-
• Glyceryl 1,2-dilinoleate, (S)-
• Linolein, 1,2-di-, (S)-(-)-
• UNII-092781L31G
• (S)-glyceryl 1,2-dilinoleate
• 092781L31G
• Diacylglycerol(18:2/18:2)
• 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycerol
• DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0)
• Diacylglycerol(18:2n6/18:2n6)
• 9,12-Octadecadienoic acid (Z,Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)-
• 9,12-Octadecadienoic acid (9Z,12Z)-, (1S)-1-(hydroxymethyl)-1,2-ethanediyl ester
• 9,12-Octadecadienoic acid (9Z,12Z)-, 1,1'-((1S)-1-(hydroxymethyl)-1,2-ethanediyl) ester
• DG(18:2/18:2/0:0)
• DAG(18:2n6/18:2n6)
• DG(18:2n6/18:2n6)
• (S)-2,3-Bis(linoleoyloxy)-1-propanol
• DAG(18:2/18:2)
• DG(18:2/18:2)
• [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• 1,2-Dilinolein-sn-glycerol
• 1,2-dilinoleoyl-rac-glycerol
• SCHEMBL6524506
• CHEBI:77127
• DTXSID401309796
• DG(18:2omega6/18:2omega6)
• DAG(18:2omega6/18:2omega6)
• Diacylglycerol(18:2w6/18:2w6)
• LMGL02010063
• AKOS040755639
• DAG(18:2w6/18:2w6)
• DG(18:2w6/18:2w6)
• Diacylglycerol(18:2omega6/18:2omega6)
• PD078848
• DAG 18:2(omega-6)/18:2(omega-6)/0:0
• Q27146669
• (2S)-3-hydroxypropane-1,2-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate
• (S)-3-Hydroxypropane-1,2-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	98.84%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.60%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	94.04%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.99%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.28%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.11%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	86.08%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.85%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.31%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	85.05%	98.03%
CHEMBL1781	P11387	DNA topoisomerase I	84.58%	97.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.30%	91.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.95%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.14%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.71%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.58%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.37%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.28%	100.00%

Plants that contains it

• Sciadopitys verticillata

Cross-Links

• PubChem: 9543729
• LOTUS: LTS0224849
• wikiData: Q27146669