1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-,chloride (1:1)
- 中文别名：花青素鼠李葡糖苷
- 中文释义：花青素鼠李葡糖苷;凯拉花青
- 英文别名：cyanidin 3-O-rutinoside chloride;
Keracyanine;
Keracyaninum;
cyanidin 3-rhamnoglucoside;
cyanidin-3-O-rhamnoglucoside;
Cyanidin-3-rhamnoglucoside chloride;
Cyaninoside;
Antirrhinin;
Cyanidin 3-rutinoside;
KERACYANIN;
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol,chloride;
Sambucin;
Prunicyanin;
Keraciannai
- CAS No.：18719-76-1
- 分子式：
C27H31O15.Cl
- 分子量：631.03
- 精确分子量：630.13500
- PSA：252.36000
- InChI：The Key: ADZHXBNWNZIHIX-XYGAWYNKSA-N
- 分子结构式：
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- OA5007000
- CHEMICAL NAME :
- Keracyanin
- CAS REGISTRY NUMBER :
- 18719-76-1
- LAST UPDATED :
- 199512
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C27-H31-O15.Cl
- MOLECULAR WEIGHT :
- 631.03
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1900 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 364 gm/kg
- SEX/DURATION :
- male 26 week(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
MUTATION DATA
- TYPE OF TEST :
- Cytogenetic analysis
- TEST SYSTEM :
- Rodent - hamster Lung
- DOSE/DURATION :
- 2 gm/L
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 147,262,1985
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:10
3.氢键受体数量:15
4.可旋转化学键数量:6
5.互变异构体数量:171
6.拓扑分子极性表面积:240
7.重原子数量:43
8.表面电荷:0
9.复杂度:883
10.同位素原子数量:0
11.确定原子立构中心数量:10
12.不确定原子立构中心数量:0
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:2
