HMDB02269.mol
  Mrv0541 02231219272D          

 27 28  0  0  0  0            999 V2000
   -4.2907    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
  8 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012292

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

> <INCHI_KEY>
VFLDPWHFBUODDF-FCXRPNKRSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12302565425179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.1245245509999995

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.583124219322876

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.061334054864934

> <JCHEM_PKA_STRONGEST_BASIC>
-4.355207917811037

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
103.8106

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
curcumin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012292

> <GENERIC_NAME>
Curcumin

$$$$