LECITHIN (CED0001552)

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:01 UTC

Update Date

2026-04-17 19:15:22 UTC

Accession Number

CHEM006282

Identification

Common Name

LECITHIN

Class

Small Molecule

Description

LECITHIN belongs to the glycerophosphocholines, a subclass of glycerophospholipids within the organic compounds. With an average molecular weight of 677.95 g/mol, LECITHIN is a heavy molecule with the chemical formula C36H72NO8P. This compound serves a wide variety of industrial roles and uses. It is utilized as a surfactant, emulsifier, anti-static agent, and anti-caking agent. In industrial applications, it functions as a softener, conditioner, humectant, drier, and thickening agent. Additionally, it is employed as a pharmaceutical excipient, an antioxidant, a lubricating agent, and as a fragrance, flavouring, and nutrient. LECITHIN is found in or released from ten recorded sources across different sectors. In the context of food, food processing, and cookware, it is associated with the preparation of malt, vinegar, wine or sparkling wine, the processing of fish, and molasses and the treatment of molasses. Within the category of electrical and electronic equipment, it is linked to auxiliary devices, adjustable resistors, and thin magnetic films. Furthermore, it is found in household cleaning and consumer products, specifically in other smoking requisites and non electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1)-(7-Myristoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphatricosyl)trimethylammonium 4-oxide	ChEBI
2,3-Bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	ChEBI
[2-({[2,3-bis(tetradecanoyloxy)propyl] phosphonato}oxy)ethyl]trimethylazanium	ChEBI
Dimyristoyl-phosphatidylcholine	ChEBI
Dimyristoylphosphatidylcholine	ChEBI
DMPC	ChEBI
2,3-Bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphoric acid	Generator
1,2 Ditetradecanoyl glycero 3 phosphocholine	HMDB
1,2-Ditetradecyl-glycero-3-phosphocholine	HMDB
1,2 Dimyristoyl glycero 3 phosphorylcholine	HMDB
1,2-Dimyristoyl-glycero-3-phosphorylcholine	HMDB
1,2 Ditetradecyl glycero 3 phosphocholine	HMDB
1,2-Ditetradecanoyl-glycero-3-phosphocholine	HMDB
Dimyristoyllecithin	HMDB
DMCP	HMDB
1,2-Dimyristoyl-sn-glycero-3-phosphatidylcholine	HMDB
1,2-Ditetradecanoyl-sn-glycero-3-phosphocholine	HMDB

Chemical Formula

C₃₆H₇₂NO₈P

Average Molecular Mass

677.945 g/mol

Monoisotopic Mass

677.500 g/mol

CAS Registry Number

8002-43-5

IUPAC Name

(2-{[2,3-bis(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

Cho

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3

InChI Key

CITHEXJVPOWHKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylcholine (CHEBI:241349 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.0e-05 g/L	ALOGPS
logP	4.57	ALOGPS
logP	6.34	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	197.46 m³·mol⁻¹	ChemAxon
Polarizability	82.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000000900-0d63162a541c907ab7d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0010000900-23092bab62b5e5d8d6ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03i0-0090000900-2416ad715fad2f9c398e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000009000-681b03d960506fdf755a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-0600009000-4b4757699f9015f39341	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1900303000-8997e12bf49f01c92a71	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000009000-0079d97febb363510116	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000009000-5a3bec4fcf551986fbce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0202494000-4f45e0e89d33d7129866	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000000900-8fc0d9309c0f16fcac60	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000001900-36c1a93c28b6ca00d7e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014k-0900491100-9f29dda8a7d806b45f15	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
959.0	Log mg/kg	[540:1700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
546	Molasses And Treatment Of Molasses	Food, food processing & cookware	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
639	Degreasing Leather	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available

Pathways

2 pathways

Phosphatidylcholine Biosynthesis PC(16:0/18:2(9Z,12Z))

Phosphatidylethanolamine Biosynthesis PE(16:0/18:2(9Z,12Z))

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	0.934191
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	2.02408
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	Phospholipase A2, major isoenzyme	P00592	Sus scrofa	Predicted (SEA)	1.55698
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	577.018
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9R1K6	Mus musculus	Predicted (SEA)	2.17978
Click to view 3D structure	Putative P2Y purinoceptor 10	Q8BFU7	Mus musculus	Predicted (SEA)	2.49118
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	170.023
Click to view 3D structure	G protein-coupled receptor 34a	Q6XCC7	Danio rerio	Predicted (SEA)	2.72472
Click to view 3D structure	G protein-coupled receptor 34b	B0S6P9	Danio rerio	Predicted (SEA)	2.72472
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	11.1324
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	137.637
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	4.5931
Click to view 3D structure	Probable G-protein coupled receptor 174	Q3U507	Mus musculus	Predicted (SEA)	5.29375
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	9.57545
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	369.239