Mrv1652304202019442D          

 34 37  0  0  1  0            999 V2000
   10.9098   -4.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292   -4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9701   -5.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1894   -5.7260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5973   -5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312   -4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0689   -3.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -7.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -9.1330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5387   -9.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237   -9.0363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9644   -9.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493   -8.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -8.1166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2784   -7.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0785   -7.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -7.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882   -6.5261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2226   -6.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4819   -6.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969   -6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -7.7533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1678   -8.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2531   -6.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -7.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900   -9.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202  -10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -9.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -9.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625   -7.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804   -8.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -8.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912   -6.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
  8 24  1  0  0  0  0
 20 25  1  1  0  0  0
 24 26  1  1  0  0  0
 14 27  1  0  0  0  0
 13 28  1  0  0  0  0
 10 29  1  6  0  0  0
  4 19  1  0  0  0  0
 12 30  1  1  0  0  0
 15 31  1  1  0  0  0
 23 32  1  6  0  0  0
 16 33  1  6  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000865

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
DKPMWHFRUGMUKF-JDDNAIEOSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.23405687250722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,7R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.716355646666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.6233491959118

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595941876165357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.69104497552095

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
110.55829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,5R,7R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000865

> <GENERIC_NAME>
Muricholic acid

> <SYNONYMS>
(3alpha,5beta)-3,6,7-trihydroxy-cholan-24-oate; (3alpha,5beta)-3,6,7-trihydroxy-cholan-24-oic acid; 3,6,7-trihydroxy-5-cholanoate; 3,6,7-trihydroxy-5-cholanoic acid; 3alpha,6alpha,7beta-trihydroxy-5beta-cholanoate; 3alpha,6alpha,7beta-trihydroxy-5beta-cholanoic acid; Hyocholic acid; Muricholate; trihydroxy-5alpha-cholanoate; trihydroxy-5alpha-cholanoic acid

$$$$