3-epi-6-Deoxocastasterone
PubChem CID: 157009754
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| Compound Synonyms | 3-epi-6-Deoxocastasterone |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | VXBLCLVRWCLEOX-PESMJTJASA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | 3-epi-6-Deoxocastasterone |
| Description | 3-epi-6-deoxocastasterone belongs to tetrahydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 3-epi-6-deoxocastasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-epi-6-deoxocastasterone can be found in common bean, green bean, and yellow wax bean, which makes 3-epi-6-deoxocastasterone a potential biomarker for the consumption of these food products. |
| Exact Mass | 450.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.371 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 450.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,5S,10S,13S)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,24+,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@@H](C1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
| Xlogp | 6.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H50O4 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all