
 Taurodeoxycholate

 79 82  0  0  0  0  0  0  0  0999 V2000
    0.3502    1.3242    1.0138 C   0  0  0  0  0
    1.4504    0.4615    0.3582 C   0  0  0  0  0
    1.2626   -0.9915    0.8643 C   0  0  0  0  0
    0.3664   -1.7875   -0.0921 C   0  0  0  0  0
   -0.1013   -3.0786    0.5378 C   0  0  0  0  0
    0.6570   -4.0352    0.6859 O   0  0  0  0  0
   -1.3940   -3.1775    0.9630 N   0  0  0  0  0
   -2.4593   -2.1927    0.8432 C   0  0  0  0  0
   -3.1336   -2.2414   -0.5167 C   0  0  0  0  0
   -4.3277   -0.9275   -0.6338 S   0  0  0  0  0
   -5.4265   -1.1929    0.2656 O   0  0  0  0  0
   -3.6455    0.3454   -0.6744 O   0  0  0  0  0
   -4.8801   -1.2489   -2.1149 O   0  0  0  0  0
    2.8319    1.1720    0.5791 C   0  0  0  0  0
    3.7232    0.4787    1.6268 C   0  0  0  0  0
    4.7408   -0.3638    0.8469 C   0  0  0  0  0
    4.5982    0.0043   -0.6496 C   0  0  0  0  0
    3.8141    1.3412   -0.6437 C   0  0  0  0  0
    3.2741    1.7496   -2.0469 C   0  0  0  0  0
    3.5635    0.7248   -3.1488 C   0  0  0  0  0
    3.1813   -0.6978   -2.7322 C   0  0  0  0  0
    3.9621   -1.1541   -1.4669 C   0  0  0  0  0
    5.0130   -2.2375   -1.7550 C   0  0  0  0  0
    4.4457   -3.4562   -2.4831 C   0  0  0  0  0
    3.1686   -3.1691   -3.2871 C   0  0  0  0  0
    3.1686   -1.7455   -3.9120 C   0  0  0  0  0
    1.8523   -1.5661   -4.7278 C   0  0  0  0  0
    1.6163   -2.6674   -5.7649 C   0  0  0  0  0
    1.6590   -4.0654   -5.1547 C   0  0  0  0  0
    2.9088   -4.2976   -4.3043 C   0  0  0  0  0
    0.4826   -4.2877   -4.3775 O   0  0  0  0  0
    4.3620   -1.5417   -4.8788 C   0  0  0  0  0
    1.8921    2.0791   -2.0517 O   0  0  0  0  0
    4.8305    2.4816   -0.2797 C   0  0  0  0  0
    0.3363    2.3329    0.5886 H   0  0  0  0  0
    0.5147    1.4131    2.0939 H   0  0  0  0  0
   -0.6428    0.8900    0.8589 H   0  0  0  0  0
    1.2251    0.4519   -0.7061 H   0  0  0  0  0
    0.8282   -0.9937    1.8724 H   0  0  0  0  0
    2.2058   -1.5321    0.9551 H   0  0  0  0  0
    0.9173   -2.0564   -0.9990 H   0  0  0  0  0
   -0.4749   -1.1827   -0.4336 H   0  0  0  0  0
   -1.6096   -4.0825    1.3684 H   0  0  0  0  0
   -2.0479   -1.2006    1.0531 H   0  0  0  0  0
   -3.1829   -2.4123    1.6357 H   0  0  0  0  0
   -3.6582   -3.1909   -0.6593 H   0  0  0  0  0
   -2.4179   -2.1095   -1.3338 H   0  0  0  0  0
   -5.8596   -1.3024   -2.0738 H   0  0  0  0  0
    2.6127    2.1832    0.9497 H   0  0  0  0  0
    3.1729   -0.1086    2.3670 H   0  0  0  0  0
    4.2594    1.2352    2.2140 H   0  0  0  0  0
    5.7532   -0.1294    1.1976 H   0  0  0  0  0
    4.5872   -1.4308    1.0366 H   0  0  0  0  0
    5.6019    0.1786   -1.0623 H   0  0  0  0  0
    3.7630    2.6717   -2.3866 H   0  0  0  0  0
    4.6315    0.7621   -3.3961 H   0  0  0  0  0
    3.0083    1.0124   -4.0489 H   0  0  0  0  0
    2.1374   -0.6261   -2.4004 H   0  0  0  0  0
    3.2259   -1.6526   -0.8338 H   0  0  0  0  0
    5.8340   -1.8078   -2.3393 H   0  0  0  0  0
    5.4768   -2.5804   -0.8219 H   0  0  0  0  0
    4.2170   -4.2372   -1.7457 H   0  0  0  0  0
    5.2297   -3.8747   -3.1261 H   0  0  0  0  0
    2.3378   -3.2053   -2.5678 H   0  0  0  0  0
    1.8497   -0.5970   -5.2412 H   0  0  0  0  0
    0.9925   -1.5477   -4.0454 H   0  0  0  0  0
    2.3657   -2.5913   -6.5607 H   0  0  0  0  0
    0.6382   -2.4985   -6.2316 H   0  0  0  0  0
    1.6334   -4.8069   -5.9608 H   0  0  0  0  0
    3.7751   -4.4094   -4.9666 H   0  0  0  0  0
    2.8024   -5.2439   -3.7585 H   0  0  0  0  0
    0.5237   -3.7233   -3.5888 H   0  0  0  0  0
    4.2515   -0.6159   -5.4544 H   0  0  0  0  0
    4.4482   -2.3535   -5.6067 H   0  0  0  0  0
    5.3209   -1.4802   -4.3614 H   0  0  0  0  0
    1.7667    2.8264   -1.4416 H   0  0  0  0  0
    4.3106    3.4420   -0.1804 H   0  0  0  0  0
    5.5904    2.5917   -1.0633 H   0  0  0  0  0
    5.3735    2.3054    0.6525 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 33  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  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>
Taurodeoxycholate

>  <PubChem CID>
2733768

>  <Formula>
C26H45NO6S

>  <Molecular Weight>
499.707000

>  <IUPAC Name>
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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(C(CC3C2CCC4C3(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([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

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

>  <InChI Key>
AWDRATDZQPNJFN-VAYUFCLWSA-N

