2-Deoxy-25-Methyldolichosterone
PubChem CID: 14607938
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Deoxy-25-Methyldolichosterone |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | VWEHHIHNZFXYIU-DFEYTUJKSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 2-Deoxy-25-Methyldolichosterone |
| Description | 2-deoxy-25-methyldolichosterone belongs to trihydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 2-deoxy-25-methyldolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxy-25-methyldolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 2-deoxy-25-methyldolichosterone a potential biomarker for the consumption of these food products. |
| Exact Mass | 460.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H](C(=C)C(C)(C)C)O)O |
| Xlogp | 6.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all