6a,12a-Dihydroxylithocholic acid.mol
  Mrv0541 02231218342D          

 32 35  0  0  0  0            999 V2000
   -1.7895   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -2.0876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2184   -2.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3539   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -1.2626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0684   -0.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8530   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1079    1.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5888    1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0684    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3606   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0750   -1.2626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0750   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    3.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    1.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -3.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -0.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -1.6751    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  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
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 21 28  1  6  0  0  0
  7 29  1  6  0  0  0
 23 30  1  6  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000527

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])C[C@H](O)C2C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19?,20+,21+,23-,24-/m1/s1

> <INCHI_KEY>
GCAHOAMXTYBLNZ-YAZNBHORSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.38369908873676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,8S,10R,11S,14R,15R,16S)-5,8,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.482494456666666

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.751584430178827

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656369057611

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963114966747251

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
110.78929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a,6a,12a-trihydroxycholate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000527

> <GENERIC_NAME>
6a,12a-Dihydroxylithocholic acid

> <SYNONYMS>
3a,6a,12a-Trihydroxy-5b-cholan-24-oate; 3a,6a,12a-Trihydroxy-5b-cholan-24-oic acid; 3a,6a,12a-Trihydroxycholate; 3a,6a,12a-Trihydroxycholic acid; 6a,12a-Dihydroxylithocholate; 6a,12a-Dihydroxylithocholic acid

$$$$