
 Murideoxycholic acid

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.2866    2.9416   -1.6229 C   0  0  0  0  0
    1.3890    1.6981   -0.7227 C   0  0  0  0  0
    0.4606    1.8883    0.5061 C   0  0  0  0  0
   -1.0208    1.9944    0.1466 C   0  0  0  0  0
   -1.8494    2.1145    1.3928 C   0  0  0  0  0
   -2.1415    3.1517    1.9664 O   0  0  0  0  0
   -2.2326    0.9232    1.8861 O   0  0  0  0  0
    2.8677    1.4349   -0.3053 C   0  0  0  0  0
    2.9925    0.3785    0.8112 C   0  0  0  0  0
    4.3912   -0.1926    0.6756 C   0  0  0  0  0
    4.5650   -0.3360   -0.8397 C   0  0  0  0  0
    3.9210    0.9775   -1.4035 C   0  0  0  0  0
    3.4213    0.8208   -2.8570 C   0  0  0  0  0
    3.9747   -0.4176   -3.5524 C   0  0  0  0  0
    3.4582   -1.6524   -2.8107 C   0  0  0  0  0
    3.9748   -1.6910   -1.3458 C   0  0  0  0  0
    4.9959   -2.8218   -1.1008 C   0  0  0  0  0
    4.5173   -4.2048   -1.5578 C   0  0  0  0  0
    3.3857   -4.1583   -2.5973 C   0  0  0  0  0
    3.5756   -2.9987   -3.6131 C   0  0  0  0  0
    2.4222   -3.0531   -4.6626 C   0  0  0  0  0
    2.2513   -4.4233   -5.3233 C   0  0  0  0  0
    2.0706   -5.5331   -4.2920 C   0  0  0  0  0
    3.2026   -5.5365   -3.2657 C   0  0  0  0  0
    0.8160   -5.3436   -3.6393 O   0  0  0  0  0
    4.9190   -3.1038   -4.3756 C   0  0  0  0  0
    4.0459   -4.9442   -0.4288 O   0  0  0  0  0
    5.0374    2.0638   -1.4402 C   0  0  0  0  0
    0.3000    3.0042   -2.0941 H   0  0  0  0  0
    2.0179    2.9478   -2.4329 H   0  0  0  0  0
    1.4442    3.8589   -1.0446 H   0  0  0  0  0
    1.0210    0.8229   -1.2711 H   0  0  0  0  0
    0.7685    2.7796    1.0681 H   0  0  0  0  0
    0.5671    1.0449    1.1963 H   0  0  0  0  0
   -1.3541    1.1190   -0.4226 H   0  0  0  0  0
   -1.2341    2.8732   -0.4700 H   0  0  0  0  0
   -2.7330    1.1520    2.6970 H   0  0  0  0  0
    3.2248    2.3772    0.1371 H   0  0  0  0  0
    2.2498   -0.4172    0.6828 H   0  0  0  0  0
    2.8452    0.8166    1.8044 H   0  0  0  0  0
    5.1266    0.5105    1.0838 H   0  0  0  0  0
    4.4984   -1.1319    1.2249 H   0  0  0  0  0
    5.6392   -0.3415   -1.0699 H   0  0  0  0  0
    2.3329    0.7477   -2.9085 H   0  0  0  0  0
    3.6828    1.6996   -3.4598 H   0  0  0  0  0
    5.0702   -0.3918   -3.5792 H   0  0  0  0  0
    3.6247   -0.4134   -4.5903 H   0  0  0  0  0
    2.3751   -1.4872   -2.6912 H   0  0  0  0  0
    3.1019   -1.9409   -0.7267 H   0  0  0  0  0
    5.9216   -2.5744   -1.6339 H   0  0  0  0  0
    5.2677   -2.8563   -0.0393 H   0  0  0  0  0
    5.3765   -4.7598   -1.9536 H   0  0  0  0  0
    2.4480   -3.9706   -2.0502 H   0  0  0  0  0
    2.5808   -2.3025   -5.4459 H   0  0  0  0  0
    1.4712   -2.7895   -4.1810 H   0  0  0  0  0
    3.1145   -4.6434   -5.9608 H   0  0  0  0  0
    1.3713   -4.3816   -5.9771 H   0  0  0  0  0
    2.0266   -6.5026   -4.8003 H   0  0  0  0  0
    4.1333   -5.8510   -3.7513 H   0  0  0  0  0
    2.9824   -6.2816   -2.4916 H   0  0  0  0  0
    0.7700   -5.9728   -2.8988 H   0  0  0  0  0
    4.9656   -2.3817   -5.1984 H   0  0  0  0  0
    5.0636   -4.0925   -4.8203 H   0  0  0  0  0
    5.7840   -2.9124   -3.7381 H   0  0  0  0  0
    4.7816   -5.0160    0.2033 H   0  0  0  0  0
    4.6324    3.0309   -1.7600 H   0  0  0  0  0
    5.8347    1.7873   -2.1399 H   0  0  0  0  0
    5.5007    2.2122   -0.4588 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 37  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 58  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
M  END

>  <Chemical Name>
Murideoxycholic acid

>  <PubChem CID>
5283821

>  <Formula>
C24H40O4

>  <Molecular Weight>
392.580000

>  <IUPAC Name>
(4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

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

>  <InChI Std. ID>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1

>  <InChI Key>
DGABKXLVXPYZII-PLYQRAMGSA-N

