Mrv0541 02241221552D          

 20 22  0  0  0  0            999 V2000
    0.4191   -2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  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
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021648

> <DATABASE_NAME>
foodb

> <SMILES>
C\C1=C\C2OC(=O)C(=C)C2C(O)CC2(C)OC2CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-7-4-11-13(8(2)14(18)19-11)10(17)6-15(3)12(20-15)5-9(7)16/h4,9-13,16-17H,2,5-6H2,1,3H3/b7-4-

> <INCHI_KEY>
SCDDMRZFVFJIRF-DAXSKMNVSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.3163

> <EXACT_MASS>
280.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.91982578863068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-2,8-dihydroxy-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-13-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.19382425933333353

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.906687206856095

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.291790835895554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9413628749822385

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
71.7059

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-2,8-dihydroxy-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-13-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021648

> <GENERIC_NAME>
1,10-Epoxy-3,8-dihydroxy-4,11(13)-germacradien-12,6-olide

$$$$