CID 442984

Base Information

• Chemical Name: CID 442984
• CAS No.: 20562-02-1
• Molecular Formula: C₄₅H₇₃NO₁₅
• Molecular Weight: 868.072
• Hs Code.: 29399990
• European Community (EC) Number: 243-879-8
• Wikipedia: Solanine
• Wikidata: Q63396490
• Metabolomics Workbench ID: 53439
• Mol file: 20562-02-1.mol

Synonyms:Solanine

Chemical Property of CID 442984

Chemical Property:

• Melting Point: 285℃ (dec.)
• Refractive Index: 1.631
• Boiling Point: °Cat760mmHg
• PKA: 6.66(at 15℃)
• Flash Point: °C
• PSA: 240.69000
• Density: 1.4g/cm³
• LogP: 0.09310
• Storage Temp.: −20°C
• Solubility.: Methanol (Slightly, Heated), Pyridine (Slightly, Sonicated), Water (Slightly, He
• Water Solubility.: 26.04mg/L(15 oC)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 867.49802062
• Heavy Atom Count: 61
• Complexity: 1590

Purity/Quality:

98%,99%, ^*data from raw suppliers

a-Solanine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 1-25-45-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Biological Agents -> Plant Toxins
• Canonical 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)OC9C(C(C(C(O9)C)O)O)O)C)C)C
• Isomeric SMILES: C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C
• Description: This steroidal alkaloid is present in several Solanum species including S. nigrum, S. Iycopersicum (tomato) and S. tuberosum (potato). The base crystallizes in slender needles and shrinks markedly at 235°C. It has [α]20D - 59.45° (pyridine) or - 42.16° (dilute HCl) and is readily soluble in hot EtOH, sparingly so in H20 and virtually insoluble in CHCl 3 or Et2 0. The salts are mostly amorphous although a crystalline hydrochloride has been prepared with m.p. 212°C (dec.). It is not affected by alkalies but mineral acids hydrolyze it to solanidine (q.v.) and one mole each of dextrose, galactose and rhamnose.Pharmacologically, the alkaloid is a protoplasmic poison and a powerful haemolytic. Poisoning by potatoes sometimes occurs although the results are not usually fatal. The symptoms are nausea, headache, emesis and gastritis. With large doses parenchymatous nephritis and haemoglobinuria occurs with, at times, paralysis of the central nervous system and cardiac arrest. The alkaloid also possesses local irritant properties.
• Uses: α-Solanine is produced as a by product in the synthesis of α-Chaconine. α-Chaconine is a glycoalkaloid displaying nerve toxin activity. Potential antifungal activity.