Mrv2104 09152313422D          

 39 41  0  0  1  0            999 V2000
   10.7170   11.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   10.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   11.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   10.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   12.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   11.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1433   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7157   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   10.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   12.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 37  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  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 29  2  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  1  0  0  0
 23 25  1  0  0  0  0
 23 32  1  6  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 26  1  1  0  0  0
 25 39  1  0  0  0  0
 26 34  2  0  0  0  0
 26 35  1  0  0  0  0
 27 38  1  1  0  0  0
 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001409

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1

> <INCHI_KEY>
BNSAVBGHRVFVNN-XSCLDSQRSA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.509

> <EXACT_MASS>
544.158076342

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0068494804138184

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11448480062815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenoxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
2.1767309956666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.282966640067189

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1490481188483703

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760638365

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
135.82239999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
curcumin glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$