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番茄碱 | 17406-45-0

番茄碱
Tomatine
17406-45-0
C50H83NO21
1034.1881
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:番茄碱结构式
番茄碱MSDS
354334699
番茄碱价格
简介
Tomatine 是在番茄植物 (Lycopersicon esculentum Mill.) 中发现的一种糖苷生物碱。Tomatine 以 RIP1 激酶和 caspase 非依赖性的方式引发神经毒性。Tomatine 促进神经母细胞瘤细胞中核凋亡诱导因子 (AIF) 的上调。Tomatine 还抑制 20S 蛋白酶体 (proteasome) 活性。
名称和标识符
MDL MFCD00016888
InChIKey REJLGAUYTKNVJM-SGXCCWNXSA-N
Inchi 1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
SMILES O1[C@@]2(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])N2[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])(C([H])([H])O1)O[H])O[H])O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])O[H])O[H]
BRN 0078250
别名信息
- 中文别名 -
  • 番茄碱
  • 番茄碱糖苷
  • 番茄碱苷
  • 番茄苷
  • 番茄碱 (来自番茄)
  • 2,3-二氯噻吩
  • Tomatine [for Cholesterol assay] 番茄苷[用于胆固醇的分析]
  • 番茄苷[用于胆固醇的分析]
  • 番茄红素
  • 番茄素
  • 西红柿碱
  • α-番茄碱 (来自番茄)
  • 番茄素 (来自番茄)
  • 蕃茄鹼
  • 番茄碱(来自番茄)
- 英文别名 -
  • Tomatine
  • TOMATIN
  • LYOCPERSICIN
  • LYCOPERSICIN
  • LYCOPERISCIN
  • TOMATINE(ST)
  • alpha-tomatine
  • a’’-tomatidine
  • Tomatine from Tomato
  • TOMATINE [FOR CHOLESTEROL ASSAY]
  • TOMATINE(P)
  • TOMATINE(RG)
  • Lycopersicin from Tomato
  • α-Tomatine from Tomato
  • NSC 234440
  • NSC 9223
  • a-Tomatine
  • A''-Tomatidine
  • Tomatidine, glycoside
  • 31U6547O08
  • (3beta,5alpha,22beta,25S)-Spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl)-(1-3))-O-(beta-D-glucopyranosyl-(1-4)-beta-
  • TOMATINE
  • TOMATINE [MI]
  • Q288051
  • BDBM50480249
  • CHEMBL525778
  • alpha-Tomatine
  • beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-
  • 17406-45-0
  • (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
  • LMST01150015
  • HY-N2166
  • T3636
  • CCG-270615
  • SCHEMBL239168
  • MS-31885
  • CHEBI:9630
  • (3beta,5alpha,25S)-spirosolan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
  • HSDB 3558
  • beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
  • AKOS040756083
  • 4-27-00-01954 (Beilstein Handbook Reference)
  • NSC-9223
  • TOMATINE [HSDB]
  • (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside
  • REJLGAUYTKNVJM-SGXCCWNXSA-N
  • beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-
  • AI3-17141
  • NSC-234440
  • UNII-31U6547O08
  • NS00025717
  • DTXCID3020413
  • Tomatine
  • Lycopersicin
  • (3beta,5alpha,22beta,25S)-Spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl)-(1-3))-O-(beta-D-glucopyranosyl-(1-4)-beta-D-Galactopyranoside
  • EINECS 241-429-5
  • DTXSID5040413
  • BRN 0078250
  • Tox21_111530
  • Lycopersicin
  • CS-0019466
  • CAS-17406-45-0
  • (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
  • .alpha.-Tomatine
  • Tomatin
  • s9444
  • .beta.-D-Galactopyranoside,5.alpha.,22.beta.,25S)-spirosolan-3-yl O-.beta.-D-glucopyranosyl-(1.fwdarw.2)-O-[.beta.-D-xylopyranosyl-(1.fwdarw.3)]-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-
  • 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
  • alpha -tomatine
  • SCHEMBL23567817
  • NSC234440
  • FT-0775470
  • a-tomatine
  • Solasodine base + 2H, O-Hex-Hex-Hex-Pen
  • NSC9223
  • Tomatine [for Cholesterol assay]
  • lycopersicin
物化性质
实验特性
LogP -2.36850
PSA 337.86000
Merck 9545
折射率 1.5280 (estimate)
沸点 806.69°C (rough estimate)
熔点 291°C(lit.)
溶解度 几乎不溶 (0.04 g/L) (25 ºC),
颜色与性状 Powder
溶解性 不确定
比旋光度 D20 -18° (c = 0.55 in pyridine)
密度 1.48±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 1033.55000
氢键供体数量 13
氢键受体数量 22
可旋转化学键数量 11
同位素质量 1033.54575866 g/mol
重原子数量 72
复杂度 1840
同位素原子数量 0
确定原子立构中心数量 31
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 0.6
表面电荷 0
拓扑分子极性表面积 338
分子量 1034.2
国际标准相关数据
EINECS 3558
海关数据
海关编码 29329990
专业数据库参考
PubChemId 354334699
参考资料
Reaxys RN 78250
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