TLC-S

Molecular Formula: C26H45NO8S2


InChI: InChI=1/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/f/h27,29,32H

InChIKey: InChIKey=HSNPMXROZIQAQD-MVMRMNIVDH
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O

CAS number 15324-65-9

Names:
    Slct-3-sulfate
    Taurolithocholate sulfate
    taurolithocholate sulfate
    taurolithocholic acid sulfate
    Taurolithocholic acid 3-sulfate
    TLC-S
    (3α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonate
    2-[[(4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
    3alpha-Sulfatolithocholyltaurine

Registries:
    PubChem CID 440071
    Beilstein =9174999
    CAS 15324-65-9 (from NIST)
    ChEBI 17864
    Kegg C03642
    PubChem ID 10298526
    PubChem ID 6424