Stigmasta-5,23-dien-3beta-ol
PubChem CID: 91750002
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 23-Dehydro-beta-sitosterol, JNYKCGNCXSSXEF-DSURVULISA-N, Stigmasta-5,23-dien-3.beta.-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | 23-dehydro-beta-sitosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 23-dehydro-beta-sitosterol can be found in sunflower, which makes 23-dehydro-beta-sitosterol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,10R,13R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C29H48O |
| Inchi Key | JNYKCGNCXSSXEF-DSURVULISA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 23-Dehydro-b-sitosterol, 23-Dehydro-β-sitosterol |
| Compound Name | Stigmasta-5,23-dien-3beta-ol |
| Kingdom | Organic compounds |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C29H48O/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/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3/b21-9+/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 |
| Smiles | CC/C(=C\C[C@@H](C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all