Mrv0541 10021414572D          

 28 31  0  0  1  0            999 V2000
    0.7293   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4660    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.9688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    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
 11 10  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  1  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  1  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  1  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 16 25  1  6  0  0  0
 21 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4961

> <DATABASE_NAME>
t3db

> <SMILES>
C[C@H](CCC(O)=O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17?,18-,19?,20?,21+,23+,24-/m1/s1

> <INCHI_KEY>
KXGVEGMKQFWNSR-TXNNXGFQSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.61955459696782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.7912592536666683

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396318179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656794864149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3511899140388809

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.19679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,5R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4961

> <NAME>
Deoxycholic acid

> <CAS>
83-44-3

> <SYNONYMS>
5b-Cholanic acid-3a,12a-diol; 5b-Deoxycholate; 5b-Deoxycholic acid; 7-Deoxycholate; 7-Deoxycholic acid; Cholerebic; Cholorebic; Degalol; Deoxy-Cholate; Deoxy-Cholic acid; Deoxycholatate; Deoxycholate; Deoxycholatic acid

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

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