Chem
J-GLOBAL ID：201807014040065483   Nikkaji number：J3.722.436G

3β-(Sulfooxy)-7-oxochola-5-ene-24-oic acid

3β-(スルホオキシ)-7-オキソコラ-5-エン-24-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： C24H36O7S
Molecular formula furigana： C24-H36-O7-S
Molecular weight： 468.610
InChI： InChI=1S/C24H36O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h13-14,16-19,22H,4-12H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,16+,17-,18+,19+,22+,23+,24-/m1/s1
InChI key： DRAKCDNWSHZHEH-HICUSVRDSA-N
SMILES： C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3=O)OS(=O)(=O)O
Systematic name  (4)：
  • 3β-(スルホオキシ)-7-オキソコラ-5-エン-24-酸
  • 3β-(ヒドロキシスルホニルオキシ)-7-オキソコラ-5-エン-24-酸
  • (4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-ジメチル-4-オキソ-7-(スルホオキシ)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]ペンタン酸
  • (4R)-4-[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-4-oxo-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (2)：
  • 3β-(Sulfooxy)-7-oxochola-5-ene-24-oic acid
  • 3β-(Hydroxysulfonyloxy)-7-oxochola-5-ene-24-oic acid
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