b-Solamarine
PubChem CID: 14428444
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| Compound Synonyms | b-Solamarine |
|---|---|
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 61.0 |
| Description | Alkaloid from Solanum juzepczukii (bitter potato). beta-Solamarine is found in root vegetables and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 1.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C45H73NO15 |
| Inchi Key | VTYQXQQQKWLGBA-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | &beta, -solamarine, b-Solamarine, Solamarin, &beta, , Solamarin, beta, Β-solamarine |
| Compound Name | b-Solamarine |
| Kingdom | Organic compounds |
| Exact Mass | 867.498 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 867.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 868.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C)NC1 |
| 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