Mrv1652305231919422D          

 33 36  0  0  1  0            999 V2000
    6.1141   -5.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -8.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -6.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -5.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -9.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -9.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391   -7.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587   -8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429   -5.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -7.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -8.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -7.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472  -10.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148   -5.9191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189   -9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463  -10.1804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7624   -8.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878   -6.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -7.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705   -5.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -8.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1050   -7.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6711   -6.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745  -10.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974   -4.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4378   -4.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158   -6.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544   -5.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268   -5.6700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 25  2  1  1  0  0  0
 26  3  1  1  0  0  0
  4 17  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
 18  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
  7  8  1  0  0  0  0
 22  8  1  0  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 23 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 28  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 29  2  0  0  0  0
 24 27  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022203

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H](CCC(=O)NCCS(O)(=O)=O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18?,19-,20?,21?,22?,23?,25+,26-/m1/s1

> <INCHI_KEY>
QBYUNVOYXHFVKC-LVMSMGIASA-N

> <FORMULA>
C26H45NO5S

> <MOLECULAR_WEIGHT>
483.704

> <EXACT_MASS>
483.301844245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.72793921602326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2S,5R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4811742052517807

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.60199909179077

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6276888737017137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1127164403915377

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
129.08649999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(2S,5R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022203

> <GENERIC_NAME>
Lithocholyltaurine

$$$$