Mrv1652310011600302D          

 40 43  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    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
 12  1  1  6  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  1  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  1  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  1  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 18 26  1  1  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 12 31  1  1  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 15 34  1  6  0  0  0
 16 35  1  6  0  0  0
 17 36  1  6  0  0  0
 18 37  1  6  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 22 40  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000433

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@]([H])(O)CC4([H])CC([H])(O)CC([H])(O)[C@]4(C)[C@@]3([H])CC([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18+,19?,20?,22+,23+,24-/m1/s1

> <INCHI_KEY>
UYVVLXVBEQAATF-QUHLNWFUSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.578

> <EXACT_MASS>
424.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58716240669935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,9S,10S,11S,14R,15R)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.1788893836666658

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.503883946263052

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011783419777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18794760054227921

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
112.26119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,9S,10S,11S,14R,15R)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000433

> <GENERIC_NAME>
1,3,7,12-Tetrahydroxycholan-24-oic acid

> <SYNONYMS>
1,3,7,12-tetrahydroxy-Cholan-24-oate; 1,3,7,12-tetrahydroxy-Cholan-24-oic acid; 1,3,7,12-Tetrahydroxycholan-24-oate; 1,3,7,12-Tetrahydroxycholan-24-oic acid; 1,3,7,12-Tetrahydroxycholanoate; 1,3,7,12-Tetrahydroxycholanoic acid; 1,3,7,12-Thca; 1beta-Hydroxycholate; 1beta-Hydroxycholic acid; CA-1beta-ol

$$$$