Isolithocholic acid.mol
  Mrv1652305231919402D          

 31 34  0  0  0  0            999 V2000
   -2.4539   -2.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4539   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -1.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030   -1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1580    0.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0250   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -3.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -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
  1  4  1  0  0  0  0
  4  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  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
 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
  1 27  1  1  0  0  0
  5 28  1  1  0  0  0
 22 29  1  6  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022201

> <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])CC[C@]2([H])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1

> <INCHI_KEY>
SMEROWZSTRWXGI-WFVDQZAMSA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.5726

> <EXACT_MASS>
376.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.892648691618156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.022070320666666

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396321121705

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.791043111632056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569565580180343

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.68129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022201

> <GENERIC_NAME>
Isolithocholic acid

$$$$