Glycyrrhetinic acid 30-O-glucuronide
  Mrv2104 06072104282D          

 46 51  0  0  1  0            999 V2000
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   12.5438  -14.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2584  -15.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730  -14.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730  -13.8091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2584  -13.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2584  -12.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730  -12.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7333  -12.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7333  -13.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717  -16.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520  -16.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085  -14.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918  -14.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522  -15.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9821  -12.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1829  -11.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3581  -13.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464  -16.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5610  -11.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4307  -11.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485  -10.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6789  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8686  -10.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0687   -9.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0682  -10.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2683   -9.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917  -10.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8547  -11.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7435   -9.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0180   -9.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -8.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015   -8.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 25  1  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4 23  1  6  0  0  0
  4 24  1  1  0  0  0
  3  2  1  0  0  0  0
  9 11  1  1  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  1  0  0  0
  7  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
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  3 31  1  1  0  0  0
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 32 34  1  0  0  0  0
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 39 44  1  0  0  0  0
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 35 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000949

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)38)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(44)46-29-25(41)23(39)24(40)26(45-29)28(42)43/h16,19,21-27,29,38-41H,8-15,17H2,1-7H3,(H,42,43)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1

> <INCHI_KEY>
PCQOITPWNKCXLU-TYBNYSPSSA-N

> <FORMULA>
C36H54O10

> <MOLECULAR_WEIGHT>
646.818

> <EXACT_MASS>
646.371697939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997169534014778

> <JCHEM_AVERAGE_POLARIZABILITY>
71.07127598066901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.083534480999997

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212676140743161

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4623930357067634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350448889648998

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
166.56710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$