(3S,10S,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 157009870
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | CQSRUKJFZKVYCY-FNGUMXSSSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | (3S,10S,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Description | 5-dehydro-avenasterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5-dehydro-avenasterol can be found in a number of food items such as common hazelnut, garden onion, corn, and papaya, which makes 5-dehydro-avenasterol a potential biomarker for the consumption of these food products. |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,10S,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22-27,30H,8-18H2,1-6H3/b21-7-/t20-,22?,23+,24?,25?,26?,27?,28+,29-/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C |
| Xlogp | 9.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H50O |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corylus Avellana (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all