Mrv0541 02231218292D          

 27 30  0  0  1  0            999 V2000
    9.7767   -5.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907   -7.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014   -5.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -5.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -9.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -8.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2976   -7.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985   -5.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -8.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -6.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -7.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -6.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -5.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9892   -8.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -8.9751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3663   -7.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7737   -6.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0549   -7.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   -7.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -8.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0057   -6.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8741   -9.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -3.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -4.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 23  2  1  1  0  0  0
 24  3  1  1  0  0  0
  4 15  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
 16  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7  8  1  0  0  0  0
 20  8  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 21 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000381

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](CCC(O)=O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[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+/m0/s1

> <INCHI_KEY>
SMEROWZSTRWXGI-IBUNROKMSA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.5726

> <EXACT_MASS>
376.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.12080129039343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-[(2S,5R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
107.68129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allolithocholic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000381

> <GENERIC_NAME>
Allolithocholic acid

> <SYNONYMS>
3a-hydroxy-5a-Cholan-24-oate; 3a-hydroxy-5a-Cholan-24-oic acid; 3a-Hydroxy-5a-cholanoate; 3a-Hydroxy-5a-cholanoic acid; Allolithocholate; Allolithocholic acid

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