Mrv0541 05061310402D          

 24 28  0  0  0  0            999 V2000
    7.7893    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788    0.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018231

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)C(O)C1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-12(9)7-4-8(18)14(19)13(7)16(20)24-15/h2-3,5-6,8,17-18H,4H2,1H3

> <INCHI_KEY>
JUJRETIUKMEFIA-UHFFFAOYSA-N

> <FORMULA>
C17H12O7

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.143528020448954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7133149823333332

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262902189233554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5577785788175804

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
80.07730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018231

> <GENERIC_NAME>
Aflatoxin M4

$$$$