Coprostane
PubChem CID: 5283630
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| Compound Synonyms | Coprostane, 5beta-Cholestane, 481-20-9, Pseudocholestane, Coprostane [MI], beta-Cholestane, Cholestane, (5beta)-, 5.beta.-Cholestane, UNII-6P255N992E, 5b-Cholestane, Cholestane, (5.beta.)-, .beta.-Cholestane, (5beta)-cholestane, 6P255N992E, (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, CHEBI:35517, Cholestane #, Koprostan, 5betaCholestane, b-Cholestane, (5b)-Cholestane, 5-I(2)-cholestane, DTXSID501025616, LMST01010085, MFCD00067141, HY-W127488, CS-0185716, Q14523666, (5beta)-Cholestane, (20R)-5beta(H),14alpha(H),17alpha(H)-Cholestane, Coprostane, Pseudocholestane, beta-Cholestane |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Description | 5beta-cholestane, also known as coprostane or pseudocholestane, is a member of the class of compounds known as cholestane steroids. Cholestane steroids are steroids with a structure containing the 27-carbon cholestane skeleton. Thus, 5beta-cholestane is considered to be a sterol lipid molecule. 5beta-cholestane can be found in rice, which makes 5beta-cholestane a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 11.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Cholestane steroids |
| Molecular Formula | C27H48 |
| Inchi Key | XIIAYQZJNBULGD-CJPSHIORSA-N |
| Rotatable Bond Count | 5.0 |
| State | solid |
| Synonyms | (5beta)-Cholestane, beta-Cholestane, Coprostane, Pseudocholestane, psi-Cholestane, (5b)-Cholestane, (5Β)-cholestane, b-Cholestane, Β-cholestane, 5b-Cholestane, 5Β-cholestane |
| Compound Name | Coprostane |
| Kingdom | Organic compounds |
| Exact Mass | 372.376 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 372.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 372.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholestane steroids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all