Mrv0541 02241209102D          

 18 16  0  0  0  0            999 V2000
   -4.9408   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -1.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    1.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008815

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)\C=C\C(=O)C=O.OC(=C)\C=C\C(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H6O3/c2*1-5(8)2-3-6(9)4-7/h2-4H,1H3;2-4,8H,1H2/b2*3-2+

> <INCHI_KEY>
CVAQUHGKMSSJIM-XQHVRGAUSA-N

> <FORMULA>
C12H12O6

> <MOLECULAR_WEIGHT>
252.2201

> <EXACT_MASS>
252.063388116

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.84521866217446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-2,5-dioxohex-3-enal; (3E)-5-hydroxy-2-oxohexa-3,5-dienal

> <JCHEM_LOGP>
0.7080073899999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.406974794311243

> <JCHEM_PKA_STRONGEST_BASIC>
-7.008434478315019

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
32.5655

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2,5-dioxohex-3-enal; (3E)-5-hydroxy-2-oxohexa-3,5-dienal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008815

> <GENERIC_NAME>
Tamarindienal

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