Mrv0541 02241216472D          

 20 20  0  0  0  0            999 V2000
    3.2172   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001956

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,19-20H,6-8H2,1-4H3

> <INCHI_KEY>
NFUYEMRFZRYITM-UHFFFAOYSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.3594

> <EXACT_MASS>
280.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99717909316829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.847391356

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.94388848719284

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.820528235567361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4954296031770102

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
79.7725

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001956

> <GENERIC_NAME>
Prehumulinic acid

$$$$