Cholesteryl palmitate
PubChem CID: 246520
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| Compound Synonyms | Cholesteryl palmitate, 601-34-3, Cholesterol palmitate, Cholesteryl hexadecanoate, Hexadecanoic acid, cholesteryl ester, Cholesterol, palmitate, Cholest-5-en-3-ol (3.beta.)-, hexadecanoate, Cholesterol hexadecanoate, 16:0 Cholesteryl ester, CE(16:0), 5-Cholestene 3-palmitate, cholesterylpalmitate, Palmitic acid cholesteryl ester, ZR4D53AD57, Cholest-5-ene-3-beta-yl palmitate, 16:0 Cholesterol ester, cholest-5-en-3beta-yl hexadecanoate, EINECS 210-002-5, NSC 59692, NSC-59692, (3beta)-cholest-5-en-3-ol hexadecanoate, (3beta)-cholest-5-en-3-yl hexadecanoate, CHEBI:3663, DTXSID40889356, Cholest-5-en-3-ol (3beta)-, 3-hexadecanoate, [(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] hexadecanoate, 16:0(CE), Cholest-5-en-3-ol (3beta)-, hexadecanoate, OP0201 COMPONENT CHOLESTERYL PALMITATE, Cholest-5-en-3-ol (3.beta.)-, 3-hexadecanoate, MFCD00003638, (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl palmitate, cholest-5-en-3-yl palmitate, UNII-ZR4D53AD57, Hexadecanoic acid cholesteryl ester, 5-Cholesten-3ss-ol stearate, ((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) hexadecanoate, 1-palmitoyl-cholesterol, cholesterol 1-palmitoate, cholesteryl 1-palmitoate, Cholesteryl palmitic acid, bmse000544, cholesterol 1-hexadecanoate, cholesteryl 1-hexadecanoate, Cholesterol Ester(16:0), cholesterol 1-palmitoic acid, cholesteryl 1-palmitoic acid, Cholesteryl hexadecanoic acid, Cholesteryl palmitate, 97%, SCHEMBL295637, Cholesterol, palmitate (8CI), cholesterol 1-hexadecanoic acid, cholesteryl 1-hexadecanoic acid, Palmitic Acid Cholesterol Ester, Cholesteryl palmitate (Standard), Cholesterol Palmitate, >/=97%, Cholest-5-en-3b-yl hexadecanoate, Cholesterol Ester(16:0/0:0), DTXCID101028618, Hexadecanoic acid cholesteryl ester, HY-W010708R, NSC59692, LMST01020005, 3.beta.-Hexadecanoyloxycholest-5-ene, AKOS015839810, AKOS015915569, CS-W011424, DS-4666, FC46042, HY-W010708, NS00043878, D95354, Q27068156, Cholesteryl palmitate, >=98% (HPLC, detection at 205 nm), (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl palmitate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCCCC)C)))))C))))))C))))))))C6))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Cholesteryl palmitic 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). Cholesteryl palmitate is one of the four important lipids found in the tear film. Amniotic fluid cholesteryl palmitate, as measured by thin-layer chromatography, appears to be a very sensitive and specific predictor for the risk of respiratory distress syndrome (RDS) in newborns of normal pregnancies. (PMID: 3405552, 16922549) [HMDB] |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_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] hexadecanoate |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 16.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H76O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | BBJQPKLGPMQWBU-JADYGXMDSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 21.0 |
| State | Solid |
| Synonyms | (3b)-Cholest-5-en-3-ol hexadecanoate, (3b)-Cholest-5-en-3-ol hexadecanoic acid, (3beta)-Cholest-5-en-3-ol hexadecanoate, (3beta)-Cholest-5-en-3-ol hexadecanoic acid, (3β)-cholest-5-en-3-ol hexadecanoate, (3β)-cholest-5-en-3-ol hexadecanoic acid, 1-palmitoyl-cholesterol, 16:0 Cholesterol ester, cholest-5-en-3-yl palmitate, Cholest-5-ene-3-beta-yl palmitate, cholesterol 1-hexadecanoate, cholesterol 1-hexadecanoic acid, cholesterol 1-palmitoate, cholesterol 1-palmitoic acid, Cholesterol Ester(16:0), Cholesterol Ester(16:0/0:0), Cholesterol palmitate, Cholesterol palmitic acid, cholesteryl 1-hexadecanoate, cholesteryl 1-hexadecanoic acid, cholesteryl 1-palmitoate, cholesteryl 1-palmitoic acid, Cholesteryl hexadecanoate, Cholesteryl hexadecanoic acid, Cholesteryl palmitate, Cholesteryl palmitic acid, Hexadecanoate, cholesteryl ester, Hexadecanoic acid, Hexadecanoic acid cholesteryl ester, Hexadecanoic acid, cholesteryl ester, Palmitate cholesteryl ester, Palmitic acid cholesteryl ester, CE, (3Β)-cholest-5-en-3-ol hexadecanoate, (3Β)-cholest-5-en-3-ol hexadecanoic acid, Cholesterol ester(16:0), 1-Palmitoyl-cholesterol, Cholesteryl 1-hexadecanoic acid, Cholesterol ester(16:0/0:0), Cholesterol 1-hexadecanoate, CE(16:0/0:0), Cholesterol 1-hexadecanoic acid, Cholesterol 1-palmitoic acid, Cholesterol 1-palmitoate, Cholesteryl 1-palmitoate, Cholesteryl 1-hexadecanoate, 1-Hexadecanoyl-cholesterol, Cholesteryl 1-palmitoic acid, Cholest-5-en-3-yl palmitate, Hexadecanoate, 5-Cholesten-3beta-ol stearate, 5-Cholesten-3β-ol stearate, Cholest-5-en-3beta-ol stearate, Cholest-5-en-3β-ol stearate, Cholesterol hexadecanoate, CE(16:0), cholesteryl palmitate |
| 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 |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | Cholesteryl palmitate |
| Kingdom | Organic compounds |
| Exact Mass | 624.585 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.585 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 625.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cholesteryl esters |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145