Mrv0541 02231219332D          

 47 51  0  0  1  0            999 V2000
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   15.3419   -7.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.5442  -10.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8296   -9.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2587   -8.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -8.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0411   -8.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0317   -9.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475  -11.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428   -9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822   -8.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288  -11.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -9.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280  -10.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822  -10.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0386   -8.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8360  -11.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -7.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238  -10.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8093  -11.4381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7954   -9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886   -7.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4819   -6.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -8.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665   -8.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  8  6  1  0  0  0  0
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 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00553

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

> <INCHI_KEY>
RBLDVEUUCHVWMW-SXYQVCRBSA-N

> <FORMULA>
C30H48O11

> <MOLECULAR_WEIGHT>
584.6955

> <EXACT_MASS>
584.319662378

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.996763116368225

> <JCHEM_AVERAGE_POLARIZABILITY>
62.528180914379675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-1-[(2R)-4-carboxybutan-2-yl]-4,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.0319333489999991

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.515704025538705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.426647961984408

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1879864615998324

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
143.07000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00553

> <NAME>
Cholic acid glucuronide

> <UNII>
EBS4S6OAM3

$$$$