Mrv2104 02202309352D          

 41 44  0  0  1  0            999 V2000
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   -2.5559    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5559    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -3.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    2.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2703    3.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    2.6812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9848    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8414    3.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1269    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 25  1  0  0  0  0
  9 26  2  0  0  0  0
  4 26  1  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 28  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39  2  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1  31  -1
M  END
> <DATABASE_ID>
PHUB002126

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/p-1/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
KYWPDPYIBFQJOX-ZFORQUDYSA-M

> <FORMULA>
C21H17O14S

> <MOLECULAR_WEIGHT>
525.41

> <EXACT_MASS>
525.034449981

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.343087025371228

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2325711245429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-1.4819682347842396

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.738612211708561

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4968952797733346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068561

> <JCHEM_POLAR_SURFACE_AREA>
229.40999999999994

> <JCHEM_REFRACTIVITY>
124.52360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]chromen-7-yl}oxy)oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$