6-Deoxo-28-homo-dolichosterone
PubChem CID: 157009755
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| Compound Synonyms | 6-Deoxo-28-homo-dolichosterone |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | GQSRIBUSVVSLSQ-AVVHWGPOSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 6-Deoxo-28-homo-dolichosterone |
| Description | 6-deoxo-28-homo-dolichosterone 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. 6-deoxo-28-homo-dolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-deoxo-28-homo-dolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 6-deoxo-28-homo-dolichosterone 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 | 733.0 |
| 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 | (2R,3S,5S,10S,13S)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-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 | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+/t17-,18-,20?,21?,22?,23?,24-,25+,26+,27+,28+,29-/m0/s1 |
| Smiles | C/C=C(/[C@H]([C@@H]([C@@H](C)C1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)\C(C)C |
| Xlogp | 6.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H50O4 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all