beta-Solanine
PubChem CID: 75114729
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| Compound Synonyms | beta-solanine, b-Solanine, Solanidine base + O-Hex-Hex |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Description | Alkaloid from potato subspecies (Solanum tuberosum and Solanum chacoense, Solanaceae). beta-Solanine is found in alcoholic beverages and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C39H63NO11 |
| Inchi Key | OCVQAFQRXHOFMV-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | b-Solanine, beta-Solanine, Β-solanine |
| Compound Name | beta-Solanine |
| Kingdom | Organic compounds |
| Exact Mass | 721.44 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 721.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 721.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3 |
| Smiles | CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all