
 Tauroursodeoxycholic acid

 79 82  0  0  0  0  0  0  0  0999 V2000
    1.4356    0.9385   -1.0907 C   0  0  0  0  0
    2.4250    0.0378   -0.3420 C   0  0  0  0  0
    1.7175   -0.4249    0.9800 C   0  0  0  0  0
    1.3553    0.7016    1.9558 C   0  0  0  0  0
    0.6504    0.1868    3.2014 C   0  0  0  0  0
    0.8198   -0.9347    3.6659 O   0  0  0  0  0
   -0.1526    1.1361    3.8011 N   0  0  0  0  0
   -0.8969    0.8682    5.0236 C   0  0  0  0  0
   -0.1021    1.2376    6.2614 C   0  0  0  0  0
   -1.1147    1.0235    7.7120 S   0  0  0  0  0
   -2.1648    2.0168    7.7239 O   0  0  0  0  0
   -1.3776   -0.3761    7.9445 O   0  0  0  0  0
   -0.0400    1.5053    8.8170 O   0  0  0  0  0
    3.8409    0.6673   -0.0808 C   0  0  0  0  0
    4.7486   -0.3701    0.6463 C   0  0  0  0  0
    5.9034   -0.7432   -0.2825 C   0  0  0  0  0
    5.6418   -0.0356   -1.6147 C   0  0  0  0  0
    4.7970    1.2024   -1.2184 C   0  0  0  0  0
    4.2168    1.9340   -2.4460 C   0  0  0  0  0
    4.5553    1.2762   -3.7844 C   0  0  0  0  0
    4.2120   -0.2154   -3.7734 C   0  0  0  0  0
    5.0055   -0.9870   -2.6740 C   0  0  0  0  0
    6.0464   -1.9943   -3.2210 C   0  0  0  0  0
    5.5424   -2.8912   -4.3579 C   0  0  0  0  0
    4.2244   -2.4262   -4.9917 C   0  0  0  0  0
    4.1823   -0.8877   -5.1971 C   0  0  0  0  0
    2.8382   -0.5152   -5.8990 C   0  0  0  0  0
    2.5710   -1.3092   -7.1812 C   0  0  0  0  0
    2.6280   -2.8147   -6.9403 C   0  0  0  0  0
    3.9387   -3.2300   -6.2762 C   0  0  0  0  0
    1.5466   -3.2099   -6.0975 O   0  0  0  0  0
    5.3331   -0.3877   -6.1062 C   0  0  0  0  0
    7.2234   -1.3081   -3.6486 O   0  0  0  0  0
    5.7542    2.2470   -0.5455 C   0  0  0  0  0
    1.5743    0.8678   -2.1716 H   0  0  0  0  0
    1.5243    1.9838   -0.7779 H   0  0  0  0  0
    0.3982    0.6287   -0.9178 H   0  0  0  0  0
    2.5563   -0.8678   -0.9452 H   0  0  0  0  0
    2.3148   -1.1772    1.5031 H   0  0  0  0  0
    0.7944   -0.9564    0.7082 H   0  0  0  0  0
    0.7069    1.4329    1.4618 H   0  0  0  0  0
    2.2557    1.2217    2.2986 H   0  0  0  0  0
   -0.2318    2.0524    3.3773 H   0  0  0  0  0
   -1.1804   -0.1900    5.0501 H   0  0  0  0  0
   -1.8200    1.4547    4.9628 H   0  0  0  0  0
    0.2066    2.2878    6.2288 H   0  0  0  0  0
    0.7861    0.6085    6.3703 H   0  0  0  0  0
   -0.5293    1.9035    9.5684 H   0  0  0  0  0
    3.6625    1.5049    0.6058 H   0  0  0  0  0
    4.2311   -1.2902    0.9242 H   0  0  0  0  0
    5.1407    0.0596    1.5759 H   0  0  0  0  0
    6.8490   -0.3960    0.1512 H   0  0  0  0  0
    5.9919   -1.8294   -0.3767 H   0  0  0  0  0
    6.6035    0.3144   -2.0114 H   0  0  0  0  0
    3.1451    2.0785   -2.3720 H   0  0  0  0  0
    4.5974    2.9631   -2.5047 H   0  0  0  0  0
    5.6201    1.4226   -4.0038 H   0  0  0  0  0
    3.9980    1.7990   -4.5696 H   0  0  0  0  0
    3.1727   -0.2615   -3.4162 H   0  0  0  0  0
    4.2604   -1.6104   -2.1598 H   0  0  0  0  0
    6.3734   -2.6467   -2.4033 H   0  0  0  0  0
    5.3782   -3.9007   -3.9580 H   0  0  0  0  0
    6.3162   -2.9958   -5.1292 H   0  0  0  0  0
    3.4236   -2.6830   -4.2815 H   0  0  0  0  0
    2.8151    0.5548   -6.1388 H   0  0  0  0  0
    2.0003   -0.6894   -5.2114 H   0  0  0  0  0
    3.2944   -1.0297   -7.9552 H   0  0  0  0  0
    1.5792   -1.0312   -7.5578 H   0  0  0  0  0
    2.5126   -3.3504   -7.8889 H   0  0  0  0  0
    4.7619   -3.1151   -6.9908 H   0  0  0  0  0
    3.8890   -4.2957   -6.0179 H   0  0  0  0  0
    0.7209   -2.9320   -6.5296 H   0  0  0  0  0
    5.1859    0.6595   -6.3943 H   0  0  0  0  0
    5.4041   -0.9588   -7.0365 H   0  0  0  0  0
    6.3100   -0.4460   -5.6279 H   0  0  0  0  0
    7.8916   -1.9805   -3.8659 H   0  0  0  0  0
    5.1932    3.1335   -0.2261 H   0  0  0  0  0
    6.5293    2.5769   -1.2478 H   0  0  0  0  0
    6.2672    1.8570    0.3386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 48  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 33  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 64  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 69  1  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 31 72  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
 32 75  1  0  0  0
 33 76  1  0  0  0
 34 77  1  0  0  0
 34 78  1  0  0  0
 34 79  1  0  0  0
M  END

>  <Chemical Name>
Tauroursodeoxycholic acid

>  <PubChem CID>
9848818

>  <Formula>
C26H45NO6S

>  <Molecular Weight>
499.707000

>  <IUPAC Name>
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

>  <Isomeric SMILES>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

>  <InChI Std. ID>
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

>  <InChI Key>
BHTRKEVKTKCXOH-LBSADWJPSA-N

