Mrv0541 02231219332D          

 35 38  0  0  1  0            999 V2000
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    8.2957   -7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870   -6.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2902   -5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044   -9.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200   -9.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7087   -7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218   -8.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405   -6.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645   -8.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113   -7.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801   -7.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755   -9.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0057   -6.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827   -6.1252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2911   -9.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -9.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7223   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2256   -6.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4380   -7.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090   -7.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   -6.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5560   -7.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934   -8.3933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4403   -7.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1982   -7.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -5.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3634   -7.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2989   -8.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693  -10.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193  -10.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420  -11.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -9.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443  -10.4498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 25  2  1  1  0  0  0
 26  3  1  1  0  0  0
  4 16  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
 17  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 22 11  1  0  0  0  0
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 16 20  1  0  0  0  0
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 19 21  1  0  0  0  0
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 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
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 32 35  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002639

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17?,18+,19?,20?,21?,22?,25+,26-/m1/s1

> <INCHI_KEY>
FHXBAFXQVZOILS-JWOIRZCRSA-N

> <FORMULA>
C26H43NO7S

> <MOLECULAR_WEIGHT>
513.687

> <EXACT_MASS>
513.276023425

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.96783684314634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
2.5726574248775305

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.773289633791134

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.414656042550539

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5755994195823376

> <JCHEM_POLAR_SURFACE_AREA>
130

> <JCHEM_REFRACTIVITY>
130.4765999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002639

> <GENERIC_NAME>
Sulfolithocholylglycine

> <SYNONYMS>
GLCA-Sul; glycine amidated; Glycolithocholate 3-sulfate; glycolithocholate sulfate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid sulfate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid

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