Mrv0541 02241223362D          

 16 17  0  0  0  0            999 V2000
   -2.1842   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    2.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.0008    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003990

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC1OC(=O)C2=C1CCC(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3

> <INCHI_KEY>
AXRIHSJZHOTGAE-UHFFFAOYSA-N

> <FORMULA>
C12H18O4

> <MOLECULAR_WEIGHT>
226.2689

> <EXACT_MASS>
226.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.34020313313633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.1234588526666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.851799646326477

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24330294469761

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1881703861937263

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
58.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003990

> <GENERIC_NAME>
Senkyunolide N

$$$$