Chem
J-GLOBAL ID：200907088719210125   Nikkaji number：J1.046.358K

5β-Scymnol sulfate

5β-シムノール硫酸
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： C27H48O9S
Molecular formula furigana： C27-H48-O9-S
Molecular weight： 548.730
InChI： InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
InChI key： JKUSPYUETNXNRO-OOQSZNCVSA-N
SMILES： C[C@H](CC[C@@H](O)C(CO)COS(=O)(=O)O)[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)：
  • (24R)-5β-コレスタン-3α,7α,12α,24,26,27-ヘキサオール27-スルファート
  • {[(3R,6R)-6-[(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]-3-ヒドロキシ-2-(ヒドロキシメチル)ヘプチル]オキシ}スルホン酸
  • {[(3R,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-3-hydroxy-2-(hydroxymethyl)heptyl]oxy}sulfonic acid
Other name (3)：
  • (24R)-5β-Cholestane-3α,7α,12α,24,26,27-hexol 27-sulfate
  • 5β-シムノール硫酸
  • 5β-Scymnol sulfate
KEGG COMPOUND： C16261
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