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苷石胆酸 | 474-74-8

苷石胆酸结构式图片|474-74-8结构式图片
苷石胆酸
Lithocholylglycine
474-74-8
C26H43NO4
433.62392
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:苷石胆酸结构式
115245
苷石胆酸价格
简介
Glycolithocholic acid (Lithocholylglycine) 是一种内源性代谢产物,是一种甘氨酸结合的次级胆汁酸。Glycolithocholic acid 可用于诊断溃疡性结肠炎 (UC),非酒精性脂肪性肝炎 (NASH0) 和原发性硬化性胆管炎 (PSC)。
名称和标识符
InChIKey XBSQTYHEGZTYJE-UHFFFAOYSA-N
Inchi InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)
SMILES OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2C(C)CCC(NCC(O)=O)=O)C1
别名信息
- 中文别名 -
  • Glycolithocholic酸标准品
  • N-[(3a,5b)-3-羟基-24-氧代胆烷-24-基]-甘氨酸
  • 甘氨石胆酸
  • 苷石胆酸
- 英文别名 -
  • Glycine, N-[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]-
  • Lithocholylglycine
  • 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]acetic acid
  • Glycolithocholate
  • Glycolithocholic acid
  • Lithocholic acid glycine conjugate
  • Glycine, N-(3-alpha-hydroxy-5-beta-cholan-24-oyl)-
  • 3a-Hydroxy-5b-cholanic acid glycine ester
  • 3a-Hydroxy-N-(carboxymethyl)-5b-cholan-24-amide
  • 3.ALPHA.-HYDROXY-5.BETA.-CHOLANIC ACID GLYCINE ESTER
  • Q27117337
  • N-(3.ALPHA.-HYDROXY-5.BETA.-CHOLANOYL)GLYCINE
  • Glykolithocholsaure
  • N-(3a-Hydroxy-5b-cholanoyl)glycine
  • N-((3-alpha,5-beta)-3-Hydroxy-24-oxocholan-24-yl)glycine
  • Q53GV75CJG
  • ((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine
  • CHEMBL258818
  • N-(carboxymethyl)-3a-hydroxy-5b-Cholan-24-amide
  • BDBM50375588
  • 3.ALPHA.-HYDROXY-N-(CARBOXYMETHYL)-5.BETA.-CHOLAN-24-AMIDE
  • 3.ALPHA.-HYDROXY-5.BETA.-CHOLANOYLGLYCINE
  • N-(3,24-Dihydroxycholan-24-ylidene)glycine
  • CS-0059532
  • GLYCINE, N-(3.ALPHA.-HYDROXY-5.BETA.-CHOLAN-24-OYL)-
  • PDSP2_001234
  • MS-27757
  • 5beta-Cholanic acid-3alpha-ol N-(carboxymethyl)-amide
  • Glycine, N-((3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl)-
  • ST 24:1
  • O2
  • G
  • N-(3alpha-hydroxy-5beta-cholan-24-oyl)-glycine
  • Lithocholic acid glycine conjugic acid
  • 3alpha-hydroxy-5beta-cholan-24-oic acid N-(carboxymethyl)amide
  • HY-116374
  • N-((3.ALPHA.,5.BETA.)-3-HYDROXY-24-OXOCHOLAN-24-YL)GLYCINE
  • N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycine
  • CHEBI:37998
  • SCHEMBL736797
  • UNII-Q53GV75CJG
  • 3a-Hydroxy-5b-cholanoylglycine
  • LMST05030009
  • BIDD:PXR0159
  • Glycine, N-((3-alpha,5-beta)-3-hydroxy-24-oxocholan-24-yl)-
  • DTXSID00963828
  • N-(3a-hydroxy-5b-cholan-24-oyl)-Glycine
  • 474-74-8
  • lithocholoyglycine
  • 5.BETA.-CHOLAN-24-AMIDE, N-(CARBOXYMETHYL)-3.ALPHA.-HYDROXY-
  • AKOS030240641
  • GLYCINE, N-((3.ALPHA.,5.BETA.)-3-HYDROXY-24-OXOCHOLAN-24-YL)-
  • N-[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]-(9CI)Glycine
物化性质
实验特性
LogP 5.01420
PSA 86.63000
折射率 1.6000 (estimate)
沸点 546.95°C (rough estimate)
密度 1.0738 (rough estimate)
计算特性
精确分子量 433.31900
氢键供体数量 3
氢键受体数量 4
可旋转化学键数量 6
同位素质量 433.31920885g/mol
重原子数量 31
复杂度 695
同位素原子数量 0
确定原子立构中心数量 9
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) 5.6
拓扑分子极性表面积 86.6Ų
专业数据库参考
PubChemId 115245
化合物详情(旧版)

SMILES

OC(=O)CNC(=O)CC[C@@H](C)[C@@H]1[C@]2(C)[C@@H](CC1)[C@H]3[C@H](CC2)[C@]4(C)[C@@H](C[C@H](O)CC4)CC3

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