b-D-Galactopyranoside, (3b)-solanid-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®3)]-
- 中文别名：α-茄啶(马铃薯新芽)
- 中文释义：A-茄碱;α-茄啶
- 英文别名：solanine;
α-SOLANINE;
SOLATUNIN;
alpha-Solanine;
a-Solanine;
SOLATUNINE
- CAS No.：20562-02-1
- 分子式：C45H73NO15
- 分子量：868.10
- 精确分子量：867.49800
- PSA：240.69000
- MDL：MFCD00077873
- InChI：The Key: ZGVSETXHNHBTRK-UDJLNJFBSA-N
- 分子结构式：
物化性质
- 密度：
- 1.4g/cm3
- 熔点：
- 285℃ (dec.)
- 折射率：
- 1.631
- 存储条件/存储方法：
充氩密封0ºC以下干燥避光保存。
- 其它信息：
1.性状：结晶。
2.密度（g/mL,25/4℃）：未确定
3.相对蒸汽密度（g/mL,空气=1）：未确定
4.熔点（ºC）：286
5.沸点（ºC,常压）：未确定
6.沸点（ºC,5.2kPa）：未确定
7.折射率：未确定
8.闪点（ºC）：未确定
9.比旋光度（º）：未确定
10.自燃点或引燃温度（ºC）：未确定
11.蒸气压（kPa,25ºC）：未确定
12.饱和蒸气压（kPa,60ºC）：未确定
13.燃烧热（KJ/mol）：未确定
14.临界温度（ºC）：未确定
15.临界压力（KPa）：未确定
16.油水（辛醇/水）分配系数的对数值：未确定
17.爆炸上限（%,V/V）：未确定
18.爆炸下限（%,V/V）：未确定
19.溶解性：易溶于热乙醇，几乎不溶于水、乙醚和氯仿。
安全信息
- 密度：
- 1.4g/cm3
- 熔点：
- 285℃ (dec.)
- 折射率：
- 1.631
- 存储条件/存储方法：
充氩密封0ºC以下干燥避光保存。
- 其它信息：
1.性状：结晶。
2.密度（g/mL,25/4℃）：未确定
3.相对蒸汽密度（g/mL,空气=1）：未确定
4.熔点（ºC）：286
5.沸点（ºC,常压）：未确定
6.沸点（ºC,5.2kPa）：未确定
7.折射率：未确定
8.闪点（ºC）：未确定
9.比旋光度（º）：未确定
10.自燃点或引燃温度（ºC）：未确定
11.蒸气压（kPa,25ºC）：未确定
12.饱和蒸气压（kPa,60ºC）：未确定
13.燃烧热（KJ/mol）：未确定
14.临界温度（ºC）：未确定
15.临界压力（KPa）：未确定
16.油水（辛醇/水）分配系数的对数值：未确定
17.爆炸上限（%,V/V）：未确定
18.爆炸下限（%,V/V）：未确定
19.溶解性：易溶于热乙醇，几乎不溶于水、乙醚和氯仿。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- WF0250000
- CHEMICAL NAME :
- Solanid-5-ene, 3-beta-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(be ta-D-glucopyranosyl- (1-3))-beta-D-galactopyranosyl)oxy)-
- CAS REGISTRY NUMBER :
- 20562-02-1
- BEILSTEIN REFERENCE NO. :
- 0077607
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 19
- MOLECULAR FORMULA :
- C45-H73-N-O15
- MOLECULAR WEIGHT :
- 868.19
- WISWESSER LINE NOTATION :
- T H6 F5 E5 B666 MN SUTJ A1 E1 G1 K1 VO- BT6OTJ EQ F1Q CO- BT6OTJ CQ DQ EQ F1& DO- BT6OTJ CQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 2800 ug/kg
- TOXIC EFFECTS :
- Behavioral - headache Gastrointestinal - gastritis Nutritional and Gross Metabolic - body temperature increase
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 2941 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 590 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 67 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 32 mg/kg
- TOXIC EFFECTS :
- Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - hypermotility, diarrhea
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 20 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis Lungs, Thorax, or Respiration - respiratory stimulation
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 5 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 10 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis Lungs, Thorax, or Respiration - respiratory stimulation
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - domestic
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Cardiac - pulse rate increase, without fall in BP Lungs, Thorax, or Respiration - cyanosis
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - domestic
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Cardiac - pulse rate increase, without fall in BP Lungs, Thorax, or Respiration - cyanosis
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 80 mg/kg/2D-I
- TOXIC EFFECTS :
- Related to Chronic Data - death
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 40 mg/kg
- SEX/DURATION :
- female 5-12 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 40 mg/kg
- SEX/DURATION :
- female 5-12 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 80 mg/kg
- SEX/DURATION :
- female 5-12 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 100 mg/kg
- SEX/DURATION :
- female 7-11 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 200 mg/kg
- SEX/DURATION :
- female 8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System
MUTATION DATA
- TEST SYSTEM :
- Rodent - mouse
- DOSE/DURATION :
- 330 mg/kg/3D (Continuous)
- REFERENCE :
- FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 33,191,1995 *** REVIEWS *** TOXICOLOGY REVIEW FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,61,1979
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：219.35
2、 摩尔体积(m3/mol)：615.6
3、 等张比容(90.2K)：1796.6
4、 表面张力(dyne/cm)：72.5
5、 极化率(10-24cm3)：86.95
计算化学数据
1、疏水参数计算参考值（XlogP）:1.8
2、氢键供体数量：9
3、氢键受体数量：16
4、可旋转化学键数量:8
5、互变异构体数量：
6、拓扑分子极性表面积（TPSA）:241
7、重原子数量：61
8、表面电荷：0
9、复杂度：1590
10、同位素原子数量：0
11、确定原子立构中心数量：25
12、不确定原子立构中心数量：1
13、确定化学键立构中心数量：0
14、不确定化学键立构中心数量：0
15、共价键单元数量：1
