Mrv1652305271900052D          

 33 36  0  0  1  0            999 V2000
   12.1249   -7.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1249   -8.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6963   -8.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261   -8.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9820   -8.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9091   -7.3730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4261   -7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6963   -7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9091   -8.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3750   -8.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261   -9.6712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9820   -9.6712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6963  -10.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9091   -6.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1249   -6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820   -8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832   -8.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3454   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390   -6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832  -10.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1560   -5.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0520   -6.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -8.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -9.6644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1249   -9.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4339   -8.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6963   -9.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312   -6.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9779  -10.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7802   -6.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752   -5.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -9.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9976   -9.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1 15  1  1  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 25  1  6  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 27  1  6  0  0  0
 11  4  1  0  0  0  0
  4 26  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
 17  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 28  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 20 12  1  0  0  0  0
 13 12  1  0  0  0  0
 19 14  1  0  0  0  0
 14 21  1  6  0  0  0
 23 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 12 29  1  1  0  0  0
 30 22  2  0  0  0  0
 31 22  1  0  0  0  0
 24 32  1  6  0  0  0
 11 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022087

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

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

> <INCHI_KEY>
RUDATBOHQWOJDD-BSWAIDMHSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.34522129188202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022087

> <GENERIC_NAME>
Chenodeoxycholic acid

$$$$