Mrv1572004221603552D          

 39 41  0  0  1  0            999 V2000
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    5.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    5.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0388    5.6285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1007    4.6723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3121    5.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6178    6.1430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6798    5.1869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9768    6.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3207    4.7453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    5.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4867    5.0154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0658    5.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9076    4.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    7.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    4.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    6.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    5.4530    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9747    5.0405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8832    5.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    5.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    5.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    6.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    6.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    5.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    7.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    3.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    5.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  6  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  1  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  1  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  1  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  6  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 13 31  1  1  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
 16 34  1  6  0  0  0
 17 35  1  6  0  0  0
 18 36  1  6  0  0  0
 19 37  1  1  0  0  0
 20 38  1  1  0  0  0
 22 39  1  1  0  0  0
M  CHG  2  29  -1  30   1
M  END
> <DATABASE_ID>
CHEM017406

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1

> <INCHI_KEY>
NRHMKIHPTBHXPF-TUJRSCDTSA-M

> <FORMULA>
C24H39NaO5

> <MOLECULAR_WEIGHT>
430.561

> <EXACT_MASS>
430.26951864

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64284309661997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.482494456666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012423758966

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944265438213734

> <JCHEM_POLAR_SURFACE_AREA>
100.82

> <JCHEM_REFRACTIVITY>
121.62639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium cholate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium cholate

> <CAS>
361-09-1

$$$$