Mrv1652305021922112D          

 34 37  0  0  0  0            999 V2000
10000.3421 9997.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.340010001.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0597 9997.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2016 9997.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2016 9999.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9142 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627010001.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3400 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6270 9999.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627510000.6159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.913010000.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9130 9999.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6275 9998.9658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4883 9999.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7738 9998.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7738 9998.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4883 9997.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2001 9998.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2001 9998.1317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9147 9997.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6292 9998.1317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.342010000.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3420 9999.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1266 9999.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6115 9999.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.126610000.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.126610001.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.842310001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.555910001.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.271610001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.985110001.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.271610002.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.412910001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.842310000.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  1  6  0  0  0
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 10  7  1  6  0  0  0
 12 18  1  0  0  0  0
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 23  8  1  6  0  0  0
 10 22  1  0  0  0  0
 22  2  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000505

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
BHQCQFFYRZLCQQ-PGHAKIONSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.579

> <EXACT_MASS>
408.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.19560447759984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.482494456666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012423758966

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944265438213734

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
110.78929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000505

> <GENERIC_NAME>
Allocholic acid

> <SYNONYMS>
3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oate; 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oic acid; 3a,7a,12a-trihydroxy-(5a)-cholan-24-oate; 3a,7a,12a-trihydroxy-(5a)-cholan-24-oic acid; 3a,7a,12a-trihydroxy-5a-cholan-24-oate; 3a,7a,12a-trihydroxy-5a-cholan-24-oic acid; 5a-Allocholate; 5a-Allocholic acid; 5a-Cholate; 5a-Cholic acid; Allocholate; allocholic acid

$$$$