Ergost-4-en-3-one
PubChem CID: 14537344
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ergost-4-en-3-one, 24-Methylcholest-4-en-3-one, SCHEMBL6135833 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Description | Ergost-4-en-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Ergost-4-en-3-one can be found in soy bean, which makes ergost-4-en-3-one a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Ergostane steroids |
| Molecular Formula | C28H46O |
| Inchi Key | QQIOPZFVTIHASB-SRGSQMPJSA-N |
| Rotatable Bond Count | 5.0 |
| Compound Name | Ergost-4-en-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19?,20-,23+,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](CCC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Ergosterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all