Hyodeoxycholic acid.mol
  Mrv1652305271900162D          

 31 34  0  0  0  0            999 V2000
   -2.4296   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -1.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8585   -2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -2.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006   -3.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4283   -0.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2129   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.3747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4679    1.1594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2647    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.1198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4283    0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -0.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7151   -1.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7151   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    3.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.5302    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  6  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
 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
 15 19  1  6  0  0  0
 14 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 24 29  1  6  0  0  0
 10 30  1  1  0  0  0
 11 31  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022211

> <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[C@H](O)C2C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1

> <INCHI_KEY>
DGABKXLVXPYZII-CDONHWFASA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.688343952749776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.751588312419209

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7910428027078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909839223091003

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,5R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022211

> <GENERIC_NAME>
Hyodeoxycholic acid

$$$$