11006-55-6 (胆酸钠,Tauroglycocholic acid sodium salt)

结构式:
CAS号:
11006-55-6
中文名称:
胆酸钠
英文名称:
Tauroglycocholic acid sodium salt
分子式:
C28H48N2O8SNa
分子量:
595.74412

胆酸钠(11006-55-6)名称与标识符

名称

中文别名:
胆酸钠;(3α,5β,7α,12α)-3,7,12-三羟基胆(甾)烷-24-酸单钠盐;3,7,12-三羟甾代异戊酸;3α,7α,12α-三羟基-5β-胆烷酸;胆汁酸;胆酸钠盐;胆酸钠[用于生化研究];胆酸钠(高纯);大枣提取物;胆酸钠(牛胆提取);
英文别名:
Tauroglycocholic acid sodium salt;SODIUM, (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-PENTANOATE;SODIUM CHOLATE;SODIUM CHOLEATE;17-(1-Methyl-3-carboxypropyl)etiocholane-3;17-beta-(1-methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol;3,7,12-trihydroxy-,(3-alpha,5-beta,7-alpha,12-alpha)-cholan-24-oicaci;3,7,12-trihydroxy-,(3alpha,5beta,7alpha,12alpha)-cholan-24-oicaci;3,7,12-Trihydroxy-5-chloanicacid;SODIUM TAUROGLYCOCHOLATE;sodium,2-[[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetyl]a;2-[[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetyl]amino]ethanesulfonic acid;EINECS 234-243-0;Ethanesulfonic acid,2-(((((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)acetyl)amino)-,monosodium salt;Tauroglycolic acid,sodium salt;cholic acid, sodium salt;cholic acid, monosodium salt;ds-na;sodium cholic acid;trihydroxy 3-7-12 cholanate de na;BileSaltCertified;tauroglycocholic acid;cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3-alpha,5-beta,7-al,12-alpha)-ph;3,7,12-trihydroxy-, monosodium salt, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-Cholan-24-oic acid;2-[[[[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-ethanesulfonic acid monosodium salt;cholic acid sodium salt;Tauroglycolic acid, sodium salt;SR721549U5;Tauroglycocholic acid, sodium salt;Sodiumtauroglycocholate;WKHLLIRETSZJBP-QRPKJZHMSA-N;Ethanesulfonic acid, 2-(((((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)acetyl)amino)-, monosodium salt;NS00125769;2-{2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetamido}ethanesulfonic acid sodium;UNII-SR721549U5;11006-55-6;

标识符

InChIKey:
PUODKHBECQMSKY-QZWBFCFVSA-M
Inchi:
1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17?,18?,19-,20+,22?,23+,24-;/m1./s1
SMILES:
S(CCNC(CNC(CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@@H]([C@@]21C)O)O)=O)=O)(=O)(=O)[O-].[Na+]

胆酸钠(11006-55-6)物化性质

实验特性

  • LogP : 3.00430
  • PSA : 184.47000
  • 沸点 : 202-203°C(lit.)
  • 闪点 : 205°F
  • 颜色与性状 : 棕为棕黄色或浅黄色粉末,有新鲜胆汁臭,味初甜后苦。
  • 溶解性 : 易溶于水(15℃,>560.9g/L)、乙醇,不溶于乙醚。置空气中易潮解。
  • 密度 : 1.422g/mLat 25°C(lit.)

计算特性

  • 精确分子量 : 594.29500
  • 氢键供体数量 : 6
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 9
  • 同位素质量 : 595.302907
  • 重原子数量 : 40
  • 复杂度 : 1020
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 11
  • 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 : 2
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 5
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 182

胆酸钠(11006-55-6)安全信息

胆酸钠(11006-55-6)国际标准相关数据

EINECS:
234-243-0

胆酸钠(11006-55-6)海关数据

海关编码:
2918290000
海关数据:

中国海关编码:

2918290000

概述:

2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%

申报要素:

品名, 成分含量, 用途

监管条件:

A.入境货物通关单
B.出境货物通关单

检验检疫类别:

R.进口食品卫生监督检验
S.出口食品卫生监督检验

Summary:

HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%

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