1-O-(2-(3-Carboxy-2-methylphenyl)aminobenzoyl)glucopyranuronic acid
基本情報
- CAS
152832-30-9- 標準SMILES
Cc1c(Nc2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)O- InChIKey
QTCMFDMVQUHRND-QYRAFCHESA-N- 分子式
- C21H21NO10
- 平均分子量
- 447.4 g/mol
- 単同位体質量
- 447.11654587
概要
a mefenamic acid metabolite from urine; structure given in first source
名称と識別子
- 優先名称
- 1-O-(2-(3-Carboxy-2-methylphenyl)aminobenzoyl)glucopyranuronic acid
- IUPAC
- (2S,3S,4S,5R,6S)-6-[2-(3-carboxy-2-methylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- 英語名
- 3-Carboxy Mefenamic Acid Acyl-b-D-glucuronide
- 分子式
- C21H21NO10
- 分子量
- 447.39
名称と別名
152832-30-93-Carboxy Mefenamic Acid Acyl-beta-D-glucuronide1-O-(2-(3-Carboxy-2-methylphenyl)aminobenzoyl)glucopyranuronic acidM3G76I0347RefChem:766543-Carboxy Mefenamic Acid Acyl-b-D-glucuronide(2S,3S,4S,5R,6S)-6-[2-(3-carboxy-2-methylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidCM-Glucuronide3-Carboxy Mefenamic Acid Acyl-?-D-glucuronideCarboxymefenamic acid glucuronideUNII-M3G76I0347SCHEMBL30583392
名称をさらに表示
3-Carboxy Mefenamic Acid Acyl--D-glucuronide3-Carboxy Mefenamic Acid Acyl-β-D-glucuronideMefenamic Acid 3-Carboxy Acyl-β-D-Glucuronide1-[2-[(3-Carboxy-2-methylphenyl)amino]benzoate] -D-Glucopyranuronic Acid1-[2-[(3-Carboxy-2-methylphenyl)amino]benzoate] b-D-Glucopyranuronic Aciβ-D-Glucopyranuronic acid, 1-[2-[(3-carboxy-2-methylphenyl)amino]benzoate]
DTXSID60934610(2S,3S,4S,5R,6S)-6-((2-((3-Carboxy-2-methylphenyl)amino)benzoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidDB-2469263-Carboxymefenamic acid-acyl-beta-D-glucuronideQ272834403-CARBOXY MEFENAMIC ACID ACYL-.BETA.-D-GLUCURONIDE1-O-[2-(3-Carboxy-2-methylanilino)benzoyl]hexopyranuronic acid1-O-[2-(3-Carboxy-2-methylanilino)benzoyl]-beta-D-glucopyranuronic acid
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 183 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 11
- 回転可能結合数
- 7
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 702
実験および物理化学的性質
DrugsPharmaceuticals -> Metabolite of Mefenamic acid
物理化学的性質
- 沸点
- 739.524 · 739.524±60.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.614 · 1.614±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 2.657 · 2.657±0.70(predicted)
関連反応
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