Esters
PubChem CID: 165217
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| Compound Synonyms | Cholesterol Formate, Cholesteryl formate, 4351-55-7, Formic Acid Cholesterol Ester, [(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] formate, 5-Cholesten-3.beta.-ol formate, 3beta-Acetoxy-cholest-5-ene, Cholest-5-en-3beta-yl formate, EINECS 224-416-9, MFCD00046243, Cholest-5-en-3-ol (3.beta.)-, formate, cholesterol ester 14:0, cholesterol ester 14:1, cholesterol ester 15:0, cholesterol ester 15:1, cholesterol ester 16:0, cholesterol ester 17:0, cholesterol ester 18:0, cholesterol ester 20:0, cholesterol ester 20:6, cholesterol ester 22:0, cholesterol ester 22:2, cholesterol ester(22:2), Cholest-5-en-3-yl formate, SCHEMBL1045464, ChE 22:2, DTXSID30963018, CHEBI:183801, CHEBI:191860, CHEBI:191861, CHEBI:191862, CHEBI:191863, CHEBI:191864, CHEBI:191865, CHEBI:191866, CHEBI:191867, CHEBI:191868, CHEBI:191869, AKOS015837667, CE 20:6, FC61968, (3I(2))-cholest-5-en-3-yl methanoate, CE(20:6), Cholest-5-en-3-yl formate, (3.beta.)-, CS-0183060, NS00046461 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Description | Esters is a member of the class of compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Esters is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Esters can be found in pineapple, which makes esters a potential biomarker for the consumption of this food product. In chemistry, an ester is a chemical compound derived from an acid (organic or inorganic) in which at least one –OH (hydroxyl) group is replaced by an –O–alkyl (alkoxy) group. Usually, esters are derived from a carboxylic acid and an alcohol. Glycerides, which are fatty acid esters of glycerol, are important esters in biology, being one of the main classes of lipids, and making up the bulk of animal fats and vegetable oils. Esters with low molecular weight are commonly used as fragrances and found in essential oils and pheromones. Phosphoesters form the backbone of DNA molecules. Nitrate esters, such as nitroglycerin, are known for their explosive properties, while polyesters are important plastics, with monomers linked by ester moieties . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| 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] formate |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 9.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid esters |
| Molecular Formula | C28H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEYCQJVCAMFWCO-PXBBAZSNSA-N |
| Fcsp3 | 0.8928571428571429 |
| Rotatable Bond Count | 7.0 |
| Synonyms | 3-Acetylenic fatty acyl thioesters, 3beta-Acetoxy-cholest-5-ene, 5-Cholesten-3&beta, -ol formate, Cholest-5-en-3-ol (3&beta, )-, formate, Cholest-5-en-3-yl formate, Cholest-5-en-3beta-yl formate, Cholesterol ester, Cholesterol esters, Cholesteryl esters, Cholesteryl formate, Esters, cholesterol, Esters, cholesteryl |
| Compound Name | Esters |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -7.700878800000002 |
| Inchi | InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesteryl esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all