HMDB00713.mol
  Mrv1652305231919382D          

 31 34  0  0  0  0            999 V2000
   -3.1715   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4570   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7426   -1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4570   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -1.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0281   -0.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4009   -0.8601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4009   -0.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3136    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8836   -2.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2698   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -0.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    2.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.7987    0.0000 C   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 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
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
  9 22  1  1  0  0  0
  4 23  1  6  0  0  0
 11 24  1  6  0  0  0
 10 25  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 31  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000713

> <DATABASE_NAME>
bmdb

> <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-XBESLWPFSA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.5726

> <EXACT_MASS>
376.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.838208417363575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5S,7S,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,7S,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

> <BMDB_ID>
BMDB0000713

> <GENERIC_NAME>
Isoallolithocholic acid

> <SYNONYMS>
3b-hydroxy-5a-Cholan-24-oate; 3b-hydroxy-5a-Cholan-24-oic acid; 3b-Hydroxy-5a-cholanate; 3b-Hydroxy-5a-cholanic acid; 3b-Hydroxy-5a-cholanoate; 3b-Hydroxy-5a-cholanoic acid; Isoallolithocholate; Isoallolithocholic acid

$$$$