Mrv0541 02231220292D          

 27 28  0  0  0  0            999 V2000
   14.2176  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3926  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9801  -12.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3926  -11.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2176  -11.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6301  -12.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4551  -12.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676  -11.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6926  -11.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1051  -11.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1051  -12.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9301  -12.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3426  -11.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3426  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5802  -14.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4052  -14.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -14.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5802  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4052  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8177  -14.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9801  -11.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3926  -10.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6427  -14.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0552  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551  -12.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8177  -16.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 17  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005352

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CCC(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/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/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3

> <INCHI_KEY>
LBTVHXHERHESKG-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.416017161143095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.963477571666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.884451516447372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30754417747834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590548905209303

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
101.624

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrocurcumin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005352

> <GENERIC_NAME>
Tetrahydrocurcumin

$$$$