(3a,5b,12a)-3,12-dihydroxy-Cholan-24-oic acid.mol
  Mrv0541 02231218382D          

 32 35  0  0  0  0            999 V2000
   -2.4539   -2.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -1.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030   -1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1580    0.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.1411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3105   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0250   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -3.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.9214    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
 20 27  1  6  0  0  0
  1 28  1  6  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>
DB03619

> <DATABASE_NAME>
drugbank

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

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9955361102810096

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30045298852684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.7912592536666683

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
109.19679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03619

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01194; DB07690

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Deoxycholic acid

> <SYNONYMS>
(3α,5β,12α)-3,12-dihydroxycholan-24-oic acid; 3alpha,12alpha-Dihydroxy-5beta-cholanic acid; 7α-deoxycholic acid; Deoxycholate; Deoxycholic acid; Desoxycholic acid; Desoxycholsäure

> <PRODUCTS>
Belkyra; Debiline; Debiline H; Duchol Ect; Kybella; Medichol; Regubil

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