Mrv1652305231919592D          

 33 36  0  0  1  0            999 V2000
   11.5004   -4.6154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2175   -5.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7865   -5.0216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5101   -3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380   -4.6220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2077   -5.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7865   -5.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0660   -4.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7865   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2241   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9478   -3.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7239   -4.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004   -6.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9217   -6.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0660   -6.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7306   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639   -2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1988   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5233   -7.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -5.8468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0155   -2.7489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6218   -6.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8275   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4553   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3614   -3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1636   -3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7074   -3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4486   -2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875   -5.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4304   -4.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1574   -5.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8093   -6.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  1  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 13 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 19  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000760

> <DATABASE_NAME>
bmdb

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

> <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-NNFRHCBVSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
46.85711134621157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,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>
110.55829999999996

> <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,8R,9S,10S,11S,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>
BMDB0000760

> <GENERIC_NAME>
Hyocholic acid

> <SYNONYMS>
3a,6a,7a-Trihydroxy-5b-cholan-24-oate; 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid; 3a,6a,7a-Trihydroxy-5b-cholanate; 3a,6a,7a-Trihydroxy-5b-cholanic acid; 3a,6a,7a-Trihydroxy-5b-cholanoate; 3a,6a,7a-Trihydroxy-5b-cholanoic acid; 5b-Cholanic acid-3a,6a,7a-triol; 6a-Hydroxychenodeoxycholate; 6a-Hydroxychenodeoxycholic acid; a-Hyocholate; a-Hyocholic acid; alpha-Hyocholate; alpha-Hyocholic acid; g-Muricholate; g-Muricholic acid; gamma-Muricholate; gamma-Muricholic acid; Iocholate; Iocholic acid

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