Lecithin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	05ee084d-6826-49a8-a5da-6f84a15b5339
Taxonomy	Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Phosphatidylcholines
IUPAC Name	[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES (Canonical)	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
SMILES (Isomeric)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1
InChI Key	JLPULHDHAOZNQI-ZTIMHPMXSA-N
Popularity	194 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₈₀NO₈P
Molecular Weight	758.10 g/mol
Exact Mass	757.56215551 g/mol
Topological Polar Surface Area (TPSA)	111.00 Å²
XlogP	12.90

Synonyms

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Azolectin

Asolectin

RefChem:560197

Soybean lecithin fraction IVS

Soybean lecithin fraction IV-S

602-938-1

69279-91-0

17708-90-6

Soybean phospholipid

1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.99%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.20%	97.29%
CHEMBL2581	P07339	Cathepsin D	96.13%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.32%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.42%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.18%	92.08%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	90.93%	90.75%
CHEMBL5255	O00206	Toll-like receptor 4	88.11%	92.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.31%	92.12%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.43%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.91%	91.81%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.94%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.91%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.78%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.20%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	83.58%	97.00%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.74%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.39%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.51%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	80.53%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.33%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.