Glycyrrhetinic acid 3-O-sulfate-30-glucuronide
  Mrv2104 06072104282D          

 53 58  0  0  1  0            999 V2000
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   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
   13.4874  -11.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585  -11.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085  -16.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0689  -15.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2584  -14.0657    0.0000 H   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
    7.4306  -16.6981    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    7.1149  -15.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431  -17.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161  -17.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5021  -10.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918  -10.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8919   -9.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914  -10.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0915  -10.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2812   -9.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7149  -11.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779  -11.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5667   -9.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412   -9.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0353   -9.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247   -8.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2400  -10.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
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  6  5  1  0  0  0  0
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  4 23  1  6  0  0  0
  4 24  1  1  0  0  0
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  8  9  1  0  0  0  0
  9 32  1  6  0  0  0
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 14  8  1  0  0  0  0
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 44 48  1  0  0  0  0
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 41 53  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000951

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O13S/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)49-50(44,45)46)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(43)48-29-25(40)23(38)24(39)26(47-29)28(41)42/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,44,45,46)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1

> <INCHI_KEY>
PDPCLPSFPOLUFQ-TYBNYSPSSA-N

> <FORMULA>
C36H54O13S

> <MOLECULAR_WEIGHT>
726.88

> <EXACT_MASS>
726.328512973

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997169638329864

> <JCHEM_AVERAGE_POLARIZABILITY>
77.58655307679506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-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>
2.14

> <JCHEM_LOGP>
4.138520248999997

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4623774109970245

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.37800898119916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868987921058802

> <JCHEM_POLAR_SURFACE_AREA>
214.18999999999997

> <JCHEM_REFRACTIVITY>
176.55890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-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

$$$$