Ursodeoxycholic acid 3-sulfate.mol
  Mrv0541 02231219342D          

 35 38  0  0  0  0            999 V2000
   -1.7151   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -2.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7151   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.2042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1428   -2.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1428   -0.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9274   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1823    0.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9792    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1428    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0006   -1.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    1.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -2.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -2.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730   -1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 13 12  1  1  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
 14 18  1  6  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
  3 31  1  1  0  0  0
 23 33  1  6  0  0  0
  9 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002642

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)CC2C[C@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
WHMOBEGYTDWMIG-ROKSHQGPSA-N

> <FORMULA>
C24H40O7S

> <MOLECULAR_WEIGHT>
472.635

> <EXACT_MASS>
472.249474324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.60187967941154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5S,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
2.321619271901573

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595945681139674

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4705842836832614

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5428097932948205

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
119.26559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ursodeoxycholic acid 3-sulfate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002642

> <GENERIC_NAME>
Ursodeoxycholic acid 3-sulfate

> <SYNONYMS>
(3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oate; (3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oic acid; Ursodeoxycholic acid 3-sulfate; Ursodeoxycholic acid 3-sulfic acid

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