Tomatine [for Cholesterol assay]
alpha-tomatine · TOMATIN · Tomatine [for Cholesterol assay] · omatine · Tomatie · TOMATINE · NSC 9223 · a-Tomatine
![Tomatine [for Cholesterol assay] 분자 구조식](/img/chemical/5513.png)
식별자 및 물리적 특성
| CAS No. | 17406-45-0 |
|---|---|
| 분자식 | C50H83NO21 |
| 평균 분자량 | 1,034.2 g/mol |
| 단동위원소 질량 | 1,033.54575866 g/mol |
| SMILES | CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C |
| InChIKey | REJLGAUYTKNVJM-UHFFFAOYSA-N |
| PubChem CID | 5513 |
화학 및 물리적 성질
| XLogP | -0.7 |
|---|---|
| 극성 표면적 | 338 |
| 수소 결합 공여자 수 | 13 |
| 수소 결합 수용자 수 | 22 |
| 회전 가능 결합 수 | 11 |
| 무거운 원자 수 | 72 |
| 형식 전하 | 0 |
| 복잡도 | 1,840 |
| 녹는점 | 263 - 267 °C300-305°C |
| Physical Description | Solid |
| 끓는 점 | 806.69°C (rough estimate) |
| 밀도 | 1.48±0.1 g/cm3 (20 ºC 760 Torr) |
| 굴절률 | 1.5280 (estimate) |
| 저장 조건 | 2-8°C |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열), 피리딘(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 12.77±0.70(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| Merck | 14,9545 |
| InChIKey | REJLGAUYTKNVJM-GXOLHJPNNA-N |
| LogP(분배 계수) | 2.220 (est) |
화학적 성질
Faintly beige powder
안전 및 규제
| RTECS 번호 | XW1050000 |
|---|---|
| 운송 번호(UN) | 1544 |
| 독성 | LD orally in rats: 900-1000 mg/kg (Wilson) |
| 관세 코드 | 29329990 |
| 위험 문구(R) | 23/25-22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 45-24/25-22 |
| 유해 물질 데이터 | 17406-45-0(Hazardous Substances Data) |
용도
개요
This glycosidic alkaloid has been obtained from the dried leaves of Lycopersicum pimpinelli/olium (Syn. Solanum racemigerum) and also occurs in L. esculentum; L. hirsutum; L. peruvianum; L. peruvianum var. chutatum and L. putatum. The alkaloid forms colourless needles from MeOH and has a somewhat indefinite melting point about 270°C. It is laevorotatory with [α]20D - 30° (pyridine) and on hydrolysis with H2S04 yields tomatidine, I mole of galactose, 2 moles of glucose and 1 mole of xylose. The tetrasaccharide unit is known as lycotetraose. Partial hydrolysis with acid yields a series of products depending upon which, and how many, of the sugar residues are split off from the molecule. Those which have been isolated are: tomatidine lycotriose I (galactose-glucose-glucose); tomatidine lycotriose II (galactose-glucose-xylose); tomatidine lycobiose (galactose-glucose) and tomatidine-galactose.
용도
Tomatine is used as an antiproliferatice agent used in the suppression of breast adenocarcinoma cells.