Ursodeoxycholic acid 3-sulfate.mol
  Mrv0541 02231219332D          

 38 41  0  0  0  0            999 V2000
    3.0902    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    4.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1727   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0292   -2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3148   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4393    0.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8559    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.4495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4859    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -0.0370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0292   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.7495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -3.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -3.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -4.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  1  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 31  1  0  0  0  0
 12 30  1  6  0  0  0
 21 35  2  0  0  0  0
 25 36  1  6  0  0  0
  6 37  1  6  0  0  0
 10 38  1  1  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002640

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1

> <INCHI_KEY>
BJPPZTDOLXZUSK-NLKBZSSJSA-N

> <FORMULA>
C26H43NO9S

> <MOLECULAR_WEIGHT>
545.686

> <EXACT_MASS>
545.265852669

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.03970452058957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.05919429273646905

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7733238562997666

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1367334294275002

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1347702994321952

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999998

> <JCHEM_REFRACTIVITY>
133.5846

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002640

> <GENERIC_NAME>
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine

$$$$