Isohyodeoxycholic acid.mol
  Mrv1652305231919132D          

 32 35  0  0  0  0            999 V2000
   -2.4539   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4539   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105   -2.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4040   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1580    0.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0250   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.7151    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 12 11  1  1  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
 13 17  1  1  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  6 27  1  6  0  0  0
  1 28  1  1  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000664

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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>
DGABKXLVXPYZII-MMTMODRTSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.629526000369864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.751588312419209

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7910428027078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909839223091003

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000664

> <GENERIC_NAME>
Isohyodeoxycholic acid

> <SYNONYMS>
3b,6a-dihydroxy-5b-Cholan-24-oate; 3b,6a-dihydroxy-5b-Cholan-24-oic acid; 3b,6a-Dihydroxy-5b-cholanoate; 3b,6a-Dihydroxy-5b-cholanoic acid; b-Hyodeoxycholate; b-Hyodeoxycholic acid; beta-Hyodeoxycholate; beta-Hyodeoxycholic acid; Isohyodeoxycholate; Isohyodeoxycholic acid

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