Mrv0541 10021415002D          

 27 30  0  0  1  0            999 V2000
    0.2423    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1071   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4829    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  1  1  6  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  6  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  6  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  6  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 17 25  1  1  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4963

> <DATABASE_NAME>
t3db

> <SMILES>
C[C@H](CCC(O)=O)[C@H]1CCC2C3CCC4C[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-/m1/s1

> <INCHI_KEY>
SMEROWZSTRWXGI-HRFHTWGISA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.5726

> <EXACT_MASS>
376.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.91994304634645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(2S,5R,14R,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>
(4R)-4-[(2S,5R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4963

> <NAME>
Lithocholic acid

> <CAS>
434-13-9

> <SYNONYMS>
(3a,5b)-3-hydroxy-cholan-24-oate; (3a,5b)-3-hydroxy-cholan-24-oic acid; 3a-Hydroxy-5b-cholan-24-oate; 3a-Hydroxy-5b-cholan-24-oic acid; Lithocholate

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

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