Deoxycholic acid glycine conjugate.mol
  Mrv1652305271900082D          

 33 36  0  0  0  0            999 V2000
    3.0902    3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    3.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    3.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -3.1308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1727   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.1308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0292   -3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -0.8133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4393   -0.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8559    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.0683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4859   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -0.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0292   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    0.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -3.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -3.9558    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
 21 30  2  0  0  0  0
 25 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022152

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18?,19-,20?,21?,22+,25+,26-/m1/s1

> <INCHI_KEY>
WVULKSPCQVQLCU-ZMBDPXIHSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.6233

> <EXACT_MASS>
449.314123491

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.10965735325514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.6859760140000004

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.83785540472606

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7733019985645173

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32033464930455235

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.00029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022152

> <GENERIC_NAME>
Deoxycholic acid glycine conjugate

$$$$