Glycocholic acid.mol
  Mrv0541 02231218212D          

 36 39  0  0  0  0            999 V2000
   -3.4192   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -2.3086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8481   -2.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -2.3086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5613   -2.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -1.4836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5613   -1.0711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2233   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4783    0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2931    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    1.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5613    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2758    0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -1.0711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7047   -1.4836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7047   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    2.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -1.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -0.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.8961    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 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
 14 13  1  1  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  6  0  0  0
 14 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  1 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 32  2  0  0  0  0
 22 33  1  0  0  0  0
 29 34  1  6  0  0  0
 10 35  1  1  0  0  0
 11 36  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000138

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <INCHI_KEY>
RFDAIACWWDREDC-MZMBZMQMSA-N

> <FORMULA>
C26H43NO6

> <MOLECULAR_WEIGHT>
465.6227

> <EXACT_MASS>
465.309038113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.03342777492071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.3772112169999984

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.694897850593627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7733369189929364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04016789651163244

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
123.59279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000138

> <GENERIC_NAME>
Glycocholic acid

> <SYNONYMS>
3a,7a,12a-Trihydroxy-5b-cholan-24-oylglycine; 3a,7a,12a-Trihydroxy-5b-cholanic acid-24-glycine; 3a,7a,12a-Trihydroxy-N-(carboxymethyl)-5b-cholan-24-amide; Cholylglycine; Glycine cholate; Glycocholate; Glycocholic acid; Glycoreductodehydrocholic acid; Glycylcholate; Glycylcholic acid; N-(carboxymethyl)-3a,7a,12a-trihydroxy-5b-Cholan-24-amide; N-choloyl-Glycine; N-Choloylglycine

$$$$