24(28)-Dehydromakisterone
PubChem CID: 157010009
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| Compound Synonyms | 24(28)-Dehydromakisterone, CHEBI:231175, (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | XTSYLJLNVWBIFH-RPAREISOSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | 24(28)-Dehydromakisterone |
| Description | 24(28)-dehydromakisterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 24(28)-dehydromakisterone can be found in spinach, which makes 24(28)-dehydromakisterone a potential biomarker for the consumption of this food product. |
| Exact Mass | 492.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.309 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 492.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16?,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC(=C)C(C)(C)O)O)O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H44O7 |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all