2-Deoxy-28-homocastasterone
PubChem CID: 157009752
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| Compound Synonyms | 2-Deoxy-28-homocastasterone |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | DYENWMUXSKPFLC-DFLWBBLWSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 2-Deoxy-28-homocastasterone |
| Description | 2-deoxy-28-homocastasterone belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 2-deoxy-28-homocastasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxy-28-homocastasterone can be found in common bean, green bean, and yellow wax bean, which makes 2-deoxy-28-homocastasterone a potential biomarker for the consumption of these food products. |
| Exact Mass | 462.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.371 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5S,10R,13S)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18+,19-,20?,21?,22?,23?,24+,26+,27+,28+,29+/m0/s1 |
| Smiles | CC[C@H]([C@H]([C@@H]([C@@H](C)C1CCC2[C@@]1(CCC3C2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O)C(C)C |
| Xlogp | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H50O4 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all