Mrv0541 02231218272D          

 33 36  0  0  1  0            999 V2000
   14.3829   -9.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8919   -9.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6772   -8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2512  -10.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2411   -6.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5390   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2512   -8.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8821   -6.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6641   -8.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1792   -8.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0751   -6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9656   -7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8222   -9.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6801   -7.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -8.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9656  -10.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4341   -6.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1792   -7.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3945   -8.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9656   -8.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2512   -9.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8222   -9.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6801   -9.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5231   -5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6801   -9.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5367  -10.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3945   -7.7631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2512   -9.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1077  -10.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3945  -10.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7780   -4.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161   -5.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367  -11.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  5  1  6  0  0  0
 27  6  1  1  0  0  0
 28  7  1  1  0  0  0
  8 17  1  0  0  0  0
  8 11  1  0  0  0  0
 18  9  1  0  0  0  0
  9 10  1  0  0  0  0
 19 10  1  0  0  0  0
 11 24  1  0  0  0  0
 20 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 21 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 25 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  6  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  6  0  0  0
 24 31  1  0  0  0  0
 24 32  2  0  0  0  0
 26 33  1  1  0  0  0
 21  4  1  1  0  0  0
 25  3  1  1  0  0  0
 20  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB006156

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1

> <INCHI_KEY>
AIHWGPJJINPTRP-VSASKLEVSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.0524020941224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.716355646666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.72322406917564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595941876249123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8351381753358673

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
110.55829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,7-trihydroxycholanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24039

> <GENERIC_NAME>
3a,4b,7a-Trihydroxy-5b-cholanoic acid

$$$$