
 Sulfolithocholic acid

 71 74  0  0  0  0  0  0  0  0999 V2000
    4.4898    1.6095   -3.9700 C   0  0  0  0  0
    4.4720    0.8090   -2.6527 C   0  0  0  0  0
    3.2347    1.2691   -1.8251 C   0  0  0  0  0
    1.8823    1.0756   -2.5160 C   0  0  0  0  0
    1.4265   -0.3562   -2.4589 C   0  0  0  0  0
    0.8377   -0.8742   -1.5238 O   0  0  0  0  0
    1.7595   -1.0681   -3.5503 O   0  0  0  0  0
    5.8062    0.9766   -1.8543 C   0  0  0  0  0
    5.6969    0.4144   -0.4138 C   0  0  0  0  0
    7.0616   -0.1469   -0.0502 C   0  0  0  0  0
    7.5696   -0.7335   -1.3699 C   0  0  0  0  0
    7.1566    0.3523   -2.4219 C   0  0  0  0  0
    7.1697   -0.1936   -3.8734 C   0  0  0  0  0
    7.6982   -1.6198   -3.9894 C   0  0  0  0  0
    6.8122   -2.5011   -3.1156 C   0  0  0  0  0
    6.9812   -2.1553   -1.6118 C   0  0  0  0  0
    7.7682   -3.2391   -0.8478 C   0  0  0  0  0
    7.1691   -4.6484   -1.0132 C   0  0  0  0  0
    6.2226   -4.7465   -2.2195 C   0  0  0  0  0
    6.8231   -4.0272   -3.4634 C   0  0  0  0  0
    5.9327   -4.2453   -4.7264 C   0  0  0  0  0
    5.4597   -5.6872   -4.9010 C   0  0  0  0  0
    4.7140   -6.1704   -3.6563 C   0  0  0  0  0
    5.7257   -6.1772   -2.4921 C   0  0  0  0  0
    3.6525   -5.2985   -3.2660 O   0  0  0  0  0
    2.3239   -5.0697   -4.1606 S   0  0  0  0  0
    1.4248   -4.2186   -3.4063 O   0  0  0  0  0
    2.6823   -4.7295   -5.5200 O   0  0  0  0  0
    1.6371   -6.5239   -4.1829 O   0  0  0  0  0
    8.2368   -4.5555   -3.8099 C   0  0  0  0  0
    8.2243    1.4872   -2.3844 C   0  0  0  0  0
    5.4900    1.7504   -4.3834 H   0  0  0  0  0
    4.0715    2.6132   -3.8401 H   0  0  0  0  0
    3.8878    1.0934   -4.7270 H   0  0  0  0  0
    4.3521   -0.2567   -2.8812 H   0  0  0  0  0
    3.3532    2.3350   -1.5883 H   0  0  0  0  0
    3.1946    0.7464   -0.8644 H   0  0  0  0  0
    1.1226    1.6661   -1.9875 H   0  0  0  0  0
    1.8660    1.4385   -3.5481 H   0  0  0  0  0
    1.4255   -1.9784   -3.3685 H   0  0  0  0  0
    5.9504    2.0622   -1.7510 H   0  0  0  0  0
    4.9590   -0.3939   -0.3607 H   0  0  0  0  0
    5.3860    1.1876    0.2970 H   0  0  0  0  0
    7.7194    0.6546    0.3026 H   0  0  0  0  0
    6.9921   -0.8829    0.7563 H   0  0  0  0  0
    8.6634   -0.8204   -1.3293 H   0  0  0  0  0
    6.1700   -0.2157   -4.3077 H   0  0  0  0  0
    7.7584    0.4497   -4.5389 H   0  0  0  0  0
    8.7505   -1.6771   -3.6884 H   0  0  0  0  0
    7.6430   -1.9236   -5.0403 H   0  0  0  0  0
    5.7800   -2.1782   -3.3238 H   0  0  0  0  0
    5.9700   -2.1752   -1.1830 H   0  0  0  0  0
    8.8105   -3.2404   -1.1881 H   0  0  0  0  0
    7.8135   -3.0024    0.2216 H   0  0  0  0  0
    6.6118   -4.9083   -0.1044 H   0  0  0  0  0
    7.9813   -5.3820   -1.0878 H   0  0  0  0  0
    5.3201   -4.1895   -1.9267 H   0  0  0  0  0
    6.4672   -3.9343   -5.6325 H   0  0  0  0  0
    5.0472   -3.6006   -4.6771 H   0  0  0  0  0
    6.3122   -6.3454   -5.1060 H   0  0  0  0  0
    4.8213   -5.7505   -5.7864 H   0  0  0  0  0
    4.3202   -7.1814   -3.8069 H   0  0  0  0  0
    6.5634   -6.8491   -2.7124 H   0  0  0  0  0
    5.2338   -6.5566   -1.5878 H   0  0  0  0  0
    0.8141   -6.4649   -3.6553 H   0  0  0  0  0
    8.5961   -4.1429   -4.7596 H   0  0  0  0  0
    8.2428   -5.6452   -3.9159 H   0  0  0  0  0
    8.9864   -4.2999   -3.0588 H   0  0  0  0  0
    7.9645    2.2859   -3.0895 H   0  0  0  0  0
    9.2142    1.1055   -2.6593 H   0  0  0  0  0
    8.3125    1.9486   -1.3958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 62  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 65  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
M  END

>  <Chemical Name>
Sulfolithocholic acid

>  <PubChem CID>
451489

>  <Formula>
C24H40O6S

>  <Molecular Weight>
456.638000

>  <IUPAC Name>
(4R)-4-[(3R,5R,8R,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]pentanoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C

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

>  <InChI Std. ID>
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

>  <InChI Key>
AXDXVEYHEODSPN-HVATVPOCSA-N

