24-Ethylbrassinone
PubChem CID: 157009876
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| Compound Synonyms | 24-Ethylbrassinone |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | WADMTJKRYLAHQV-BRGOLETBSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | 24-Ethylbrassinone |
| Description | 24-ethylbrassinone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 24-ethylbrassinone can be found in tea, which makes 24-ethylbrassinone a potential biomarker for the consumption of this food product. |
| Exact Mass | 478.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.366 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,5S,8S,10R,13S)-17-[(3R,4R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16?,17?,18-,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1 |
| Smiles | CCC([C@H]([C@@H](C(C)C1CCC2[C@@]1(CCC3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)C(C)C |
| Xlogp | 5.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H50O5 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all