Tauroursodeoxycholic acid.mol
  Mrv0541 02231218482D          

 36 39  0  0  0  0            999 V2000
    2.8767    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    2.6823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7560   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -2.6542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6126   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.6542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8981   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8559    0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -0.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0974    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -0.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6126   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -1.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3271   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -3.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 23 32  2  0  0  0  0
 27 33  1  6  0  0  0
 14 34  1  1  0  0  0
  8 35  1  6  0  0  0
 12 36  1  1  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022301

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19?,20?,21+,22+,24?,25+,26-/m1/s1

> <INCHI_KEY>
WBWWGRHZICKQGZ-TZLUGCQQSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.38784936081943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2S,5R,7S,9S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.5334110425978472

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140115227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0602117736208072

> <JCHEM_PKA_STRONGEST_BASIC>
0.2799648910129974

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.1945

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(2S,5R,7S,9S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022301

> <GENERIC_NAME>
Tauroursocholic acid

$$$$