Glycyrrhetinic acid sulfate
  Mrv2104 06072104282D          

 41 45  0  0  1  0            999 V2000
    9.5939  -14.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793  -15.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793  -15.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5939  -16.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3085  -15.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0689  -16.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834  -15.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834  -15.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0689  -14.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3085  -15.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0689  -13.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834  -13.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438  -13.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  1  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
   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
   14.0731  -10.7044    0.0000 O   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
  1 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 25  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 31  1  6  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
 11  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 32  1  6  0  0  0
  7  8  1  0  0  0  0
 14  8  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
 15 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  6  0  0  0
 18 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  1  0  0  0
 22 17  1  0  0  0  0
 17 28  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 30  1  1  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 11  2  0  0  0  0
  3 37  1  1  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000950

> <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)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O7S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)37-38(34,35)36)20(31)16-18-19-17-27(4,24(32)33)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
IKLVARHEXXESBF-YKLVYJNSSA-N

> <FORMULA>
C30H46O7S

> <MOLECULAR_WEIGHT>
550.75

> <EXACT_MASS>
550.296424995

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.997225889216689

> <JCHEM_AVERAGE_POLARIZABILITY>
61.20212441182367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-carboxylic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
6.086313804333332

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.444330252541845

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3782972080487363

> <JCHEM_PKA_STRONGEST_BASIC>
-5.103019387855211

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
144.2603

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$