Chem
J-GLOBAL ID：200907094821554238
Nikkaji number：J1.695.509D
N-(3α,7α,12α-Trihydroxy-24-oxo-5β-cholane-24-yl)-β-alanine sodium salt
N-(3α,7α,12α-トリヒドロキシ-24-オキソ-5β-コラン-24-イル)-β-アラニンナトリウム
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C27H44NNaO6
Molecular formula furigana： C27-H44-N-NA-O6
Molecular weight： 501.640
InChI：
InChI=1S/C27H45NO6.Na/c1-15(4-7-23(32)28-11-9-24(33)34)18-5-6-19-25-20(14-22(31)27(18,19)3)26(2)10-8-17(29)12-16(26)13-21(25)30;/h15-22,25,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,25+,26+,27-;/m1./s1
InChI key：
LHRQZXDJUJFMLO-QPHXFTIQSA-M
SMILES：
C[C@H](CCC(=O)NCCC(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name (3)：
- N-(3α,7α,12α-トリヒドロキシ-24-オキソ-5β-コラン-24-イル)-β-アラニンナトリウム
- ナトリウム 3-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-トリヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]ペンタンアミド]プロパノアート
- sodium 3-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]propanoate
- N-(3α,7α,12α-Trihydroxy-24-oxo-5β-cholane-24-yl)-β-alanine sodium salt
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