Cholesteryl laurate
PubChem CID: 102182
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| Compound Synonyms | Cholesteryl laurate, Cholesterol laurate, 1908-11-8, Cholesteryl dodecanoate, Cholesterol, laurate, Cholest-5-en-3-ol (3beta)-, 3-dodecanoate, Dodecanoic acid, cholesteryl ester, Cholest-5-en-3.beta.-ol dodecanoate, 3CV9B999WH, [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate, CE(12:0), Cholest-5-en-3-beta-yl laurate, Cholest-5-en-3beta-ol dodecanoate, cholest-5-en-3Beta-yl dodecanoate, 12:0 Cholesteryl ester, MFCD00021142, NSC-80701, Cholesteryl dodecanoate (Laurate), EINECS 217-613-6, NSC 80701, CHOLEST-5-EN-3-.BETA.-YL LAURATE, Cholest-5-en-3-ol (3beta)-, dodecanoate, Cholest-5-en-3-ol (3.beta.)-, dodecanoate, Cholest-5-en-3-ol (3.beta.)-, 3-dodecanoate, Cholesterol Dodecanoate, Cholesteryl lauric acid, 12:0 Cholesterol ester, Cholesteryl dodecanoic acid, cholest-5-en-3-yl laurate, UNII-3CV9B999WH, Cholesterol, laurate (8CI), Lauric Acid Cholesterol Ester, SCHEMBL295198, Cholest-5-en-3-yl dodecanoate, Cholest-5-en-3b-ol dodecanoate, 5-Cholesten-3.beta.-ol laurate, Dodecanoic acid cholesteryl ester, Dodecanoic Acid Cholesterol Ester, DTXSID90929731, CHEBI:183816, 3.beta.-Dodecanoyloxycholest-5-ene, NSC80701, 5-Cholesten-3beta-ol 3-dodecanoate, Cholest-5-en-3b-ol dodecanoic acid, LMST01020001, AKOS025310957, cholest-5-en-3beta-yl dodecanoic acid, Cholest-5-en-3beta-ol dodecanoic acid, FC61966, HY-W127400, (3beta)-Cholest-5-en-3-ol dodecanoate, 3beta-Hydroxy-5-cholestene 3-dodecanoate, AS-63615, (3beta)-Cholest-5-en-3-ol dodecanoic acid, CS-0185635, NS00044949, D95278, Q27257048, Cholesteryl dodecanoate, >=98% (HPLC, detection at 205 nm), Cholesterol Dodecanoate, Dodecanoic Acid Cholesterol Ester, Lauric Acid Cholesterol Ester, 137170-90-2, 217-613-6 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Description | Cholesteryl lauric acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Lauric acid greatly increases total cholesterol, but much of its effect is on HDL cholesterol. Consequently, oils rich in lauric acid decrease the ratio of total to HDL cholesterol. (PMID: 12716665, 8644684, 10030391) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Enzyme Uniprot Id | P04180, P38571, P23141, O75908, P35610, Q8WTV0, Q6PIU2 |
| Uniprot Id | P04180, P38571, P19835, P23141, O75908, P35610, Q8WTV0, Q6PIU2 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 14.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid esters |
| Molecular Formula | C39H68O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMLFYKFCGMSLTB-ZBDFTZOCSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -7.988 |
| Rotatable Bond Count | 17.0 |
| State | Solid |
| Logd | 7.671 |
| Synonyms | (3beta)-Cholest-5-en-3-ol dodecanoate, (3beta)-Cholest-5-en-3-ol dodecanoic acid, 12:0 Cholesterol ester, Cholest-5-en-3-beta-yl laurate, Cholest-5-en-3-yl laurate, Cholest-5-en-3b-ol dodecanoate, Cholest-5-en-3b-ol dodecanoic acid, Cholest-5-en-3beta-ol dodecanoate, Cholest-5-en-3beta-ol dodecanoic acid, Cholest-5-en-3beta-yl dodecanoate, Cholest-5-en-3beta-yl dodecanoic acid, Cholesterol laurate, Cholesteryl dodecanoate, Cholesteryl dodecanoic acid, Cholesteryl laurate, Cholesteryl lauric acid, Dodecanoic acid, Dodecanoic acid cholesteryl ester, 12:0 cholesterol ester, 1-dodecanoyl-cholesterol, cholesteryl 1-dodecanoate, Cholesterol Ester(12:0), CE(12:0), CE(12:0/0:0), cholesterol 1-dodecanoic acid, Cholesterol Ester(12:0/0:0), cholesterol 1-dodecanoate, cholesteryl 1-dodecanoic acid, Dodecanoate |
| Substituent Name | Cholesteryl ester, Cholesterol, Cholestane-skeleton, Delta-5-steroid, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homopolycyclic compound |
| Compound Name | Cholesteryl laurate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.522 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 569.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -11.2420202 |
| Inchi | InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesteryl esters |
- 1. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients