7-Sulfocholyltaurine.mol
  Mrv0541 02231219332D          

 36 39  0  0  0  0            999 V2000
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   -1.7395   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4040   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8329   -1.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6175   -1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8725    0.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2891    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8329    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3105   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    1.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -2.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -2.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.3339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -3.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -1.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -3.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.9214    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
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 15 16  1  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  7 27  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 28 29  1  0  0  0  0
  1 28  1  6  0  0  0
  5 33  1  1  0  0  0
 22 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023031

> <DATABASE_NAME>
foodb

> <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)C[C@]2([H])C[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-BSWAIDMHSA-N

> <FORMULA>
C24H40O7S

> <MOLECULAR_WEIGHT>
472.635

> <EXACT_MASS>
472.249474324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.88292797876075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7R,9R,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>
121.13000000000001

> <JCHEM_REFRACTIVITY>
119.26559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023031

> <GENERIC_NAME>
Chenodeoxycholic acid 3-sulfate

$$$$