Mrv0541 05061306452D          

 28 30  0  0  0  0            999 V2000
    4.5580    3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -1.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    3.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010821

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(\C)C(=O)OC1CC2(C)OC(O)(CC2O)C(CO)CC2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3/b10-5-

> <INCHI_KEY>
SNUZCOSRHAIVKC-YHYXMXQVSA-N

> <FORMULA>
C20H28O8

> <MOLECULAR_WEIGHT>
396.4315

> <EXACT_MASS>
396.178417872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36398269824217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.309188927

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.921957127976913

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.66907037319674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6685916263733347

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
97.59349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010821

> <GENERIC_NAME>
4,5-Dihydroniveusin A

$$$$