Mrv0541 02251208182D          

 30 33  0  0  1  0            999 V2000
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   10.9027  -11.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882  -10.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1882  -11.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738  -10.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738  -11.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3317  -10.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317  -11.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.6172  -11.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0462   -9.4428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0462  -10.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6172   -9.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8308   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3157   -9.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8038   -9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6108   -9.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5488  -10.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027   -9.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1325   -8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882   -9.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593  -11.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0462  -11.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
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  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
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  7 12  1  0  0  0  0
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  1 26  1  1  0  0  0
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  3 28  1  1  0  0  0
  6 29  1  6  0  0  0
  8 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0013158

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(C1CCC2[C@H](O)CCCC(O)=O)[C@@H](O)CC1C[C@H](O)C[C@@H](O)[C@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/t13?,14-,15?,16?,17?,18+,19-,20+,22?,23+,24-/m0/s1

> <INCHI_KEY>
TVLHFFLEOSSHFT-QVLZICSDSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.5708

> <EXACT_MASS>
424.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.688094436865164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-hydroxy-5-[(2S,3R,5S,9S,15S)-3,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.258485222333334

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.503984784746944

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.614626553395153

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3042595111468859

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
112.39059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-hydroxy-5-[(2S,3R,5S,9S,15S)-3,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0013158

> <GENERIC_NAME>
1b,3a,7b-Trihydroxy-5b-cholanoic acid

> <SYNONYMS>
1b,3a,7b-Trihydroxy-5b-cholanate; 1b,3a,7b-Trihydroxy-5b-cholanic acid; 1b,3a,7b-Trihydroxy-5b-cholanoate; 1b,3a,7b-Trihydroxy-5b-cholanoic acid; 7b-Hydroxyisocholate; 7b-Hydroxyisocholic acid; Lagocholate; Lagocholic acid

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