Mrv0541 02231219332D          

 40 43  0  0  1  0            999 V2000
   23.1129  -14.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5295  -14.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9098  -14.7204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963  -13.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1233  -15.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7067  -14.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7326  -14.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4801  -20.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4801  -19.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1946  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1946  -20.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9091  -20.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6236  -20.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380  -20.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3380  -19.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0525  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8371  -19.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3220  -18.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8371  -17.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0921  -16.9548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5087  -16.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7222  -15.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5191  -15.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8990  -16.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0525  -17.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1387  -17.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380  -17.5819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6236  -17.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9091  -19.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9091  -18.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657  -20.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0512  -20.0569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387  -20.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637  -19.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3367  -19.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1025  -15.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380  -16.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0525  -20.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9091  -20.8819    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  0  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
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
  8 32  1  6  0  0  0
 23 37  2  0  0  0  0
 27 38  1  6  0  0  0
 14 39  1  6  0  0  0
 12 40  1  1  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002581

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1

> <INCHI_KEY>
LKTXOQJJFLAZRW-XVBIMYNNSA-N

> <FORMULA>
C26H45NO10S2

> <MOLECULAR_WEIGHT>
595.766

> <EXACT_MASS>
595.248488045

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
63.017039529179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.951940496521453

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.0943556661390597

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6886880230435102

> <JCHEM_PKA_STRONGEST_BASIC>
0.27689333463221455

> <JCHEM_POLAR_SURFACE_AREA>
187.52999999999997

> <JCHEM_REFRACTIVITY>
142.18630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002581

> <GENERIC_NAME>
Taurocholic acid 3-sulfate

> <SYNONYMS>
3-Sulfocholyltaurine; Taurocholic acid 3-sulfate; Taurocholic acid 3-sulfic acid; Taurocholic acid 3a-sulfate

$$$$