Mrv2104 09152313432D          

 31 32  0  0  1  0            999 V2000
    6.7876    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
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  9 18  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001410

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+

> <INCHI_KEY>
NEJVQQBBTRFOHB-FCXRPNKRSA-N

> <FORMULA>
C21H20O9S

> <MOLECULAR_WEIGHT>
448.44

> <EXACT_MASS>
448.082803398

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.007124354368828

> <JCHEM_AVERAGE_POLARIZABILITY>
44.002393272413315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
3.649211204666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.276596761455515

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.200076324399044

> <JCHEM_PKA_STRONGEST_BASIC>
-4.394795420965676

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
113.80239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
curcumin sulfate

> <JCHEM_VEBER_RULE>
0

$$$$