Chem
J-GLOBAL ID:200907010404732825   Nikkaji number:J1.250.556F

2-[(3α,7α,12α-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid

2-[(3α,7α,12α-トリヒドロキシ-24-オキソコラン-24-イル)アミノ]エタンスルホン酸
Substance type:
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
Molecular formula: C26H45NO7S
Molecular formula furigana: C26-H45-N-O7-S
Molecular weight: 515.710
InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChI key: WBWWGRHZICKQGZ-FBJWDKEHSA-N
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name  (3):
  • 2-[(3α,7α,12α-トリヒドロキシ-24-オキソコラン-24-イル)アミノ]エタンスルホン酸
  • 2-[(4R)-4-[(1R,3aS,3bR,4R,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]エタン-1-スルホン酸
  • 2-[(4R)-4-[(1R,3aS,3bR,4R,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
Other name (1):
  • 2-[(3α,7α,12α-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid
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