Glyceryl 1,3-distearate

Details

• Internal ID: e635a679-3217-4837-bfa4-8ea6ef5d90cc
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,3-diacylglycerols
• IUPAC Name: (2-hydroxy-3-octadecanoyloxypropyl) octadecanoate
• InChI: InChI=1S/C39H76O5/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/h37,40H,3-36H2,1-2H3
• InChI Key: IZHVBANLECCAGF-UHFFFAOYSA-N
• Popularity: 34 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₇₆O₅
• Molecular Weight: 625.00 g/mol
• Exact Mass: 624.56927552 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 16.20

Synonyms

• 504-40-5
• 1,3-Distearin
• 1,3-Distearoylglycerol
• 1,3-Dioctadecanoylglycerol
• 1,3-Distearoylglycerin
• Glycerin 1,3-distearate
• 1,3-Di-O-stearoylglycerol
• Stearic acid diglycerin ester
• 1,3-Distearin glyceride
• Stearin, 1,3-di-
• NSC 404229
• (2-hydroxy-3-octadecanoyloxypropyl) octadecanoate
• Octadecanoic acid, 2-hydroxy-1,3-propanediyl ester
• 733QK35BCI
• Glyceryl 1,3-Distearate-d5
• NSC-404229
• Glycerol 1,3-Distearate
• 2-Hydroxypropane-1,3-diyl distearate
• UNII-733QK35BCI
• Stearin,3-di-
• EINECS 207-992-6
• Distearic acid, diester with glycerol
• 1,3-Distearate-Glycerol
• Glyceryl distearate [NF]
• SCHEMBL118948
• UNII-73071MW2KM
• 1,3-bisstearoyloxy-2-propanol
• CHEMBL3989749
• DTXSID60892302
• 73071MW2KM
• 1-Stearoyl-3-stearoyl-sn-glycerol
• EINECS 215-359-0
• NSC404229
• Octadecanoic acid,3-propanediyl ester
• Diacylglycerol(18:0/0:0/18:0)
• 1-Octadecanoyl-3-octadecanoyl-sn-glycerol
• BP-29844
• AI3-03511
• Glyceryl 1,3-distearate, >=99% (TLC)
• 2-Hydroxy-3-(stearoyloxy)propyl stearate #
• FT-0669023
• FT-0669024
• DAG(18:0/0:0/18:0)
• DG(18:0/0:0/18:0)
• Q27266128
• OCTADECANOIC ACID, 1,1'-(2-HYDROXY-1,3-PROPANEDIYL) ESTER

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.45%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	95.94%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.02%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.24%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.56%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.30%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	89.12%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.22%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.49%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.28%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.49%	97.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.33%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.17%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.10%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.60%	91.19%
CHEMBL2885	P07451	Carbonic anhydrase III	80.27%	87.45%
CHEMBL5255	O00206	Toll-like receptor 4	80.26%	92.50%

Plants that contains it

• Sciadopitys verticillata

Cross-Links

• PubChem: 101269
• LOTUS: LTS0086116
• wikiData: Q27266128