Mrv0541 05061306222D          

 27 29  0  0  0  0            999 V2000
   -2.9649    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -1.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008826

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8+

> <INCHI_KEY>
ZXQIVEHVNKQIIU-PZLJUMJASA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.589217958871444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.033897172000001

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.01835110199909

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.203269423441555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.804544282003584

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
98.26839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008826

> <GENERIC_NAME>
1,2-Anhydridoniveusin

$$$$