Mrv0541 02241223312D          

 19 22  0  0  0  0            999 V2000
   -1.0282   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    0.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    2.2621    0.0000 O   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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB005903

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C(OC1=O)C1C(CC3OC13C)C(=C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-6-4-9(16)11-7(2)14(17)18-13(11)12-8(6)5-10-15(12,3)19-10/h7-13,16H,1,4-5H2,2-3H3

> <INCHI_KEY>
VHMXKQUYGYSNAU-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.678013677521665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan-4-one

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.6712802613333322

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.769997150995433

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8994032461545975

> <JCHEM_POLAR_SURFACE_AREA>
59.059999999999995

> <JCHEM_REFRACTIVITY>
67.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005903

> <GENERIC_NAME>
Viscidulin C

$$$$