Mrv0541 02241212382D          

 20 22  0  0  0  0            999 V2000
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  6 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3728

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(O)=C2C(=O)OC3=C(C(C)=CC(O)=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3

> <INCHI_KEY>
LCSDQFNUYFTXMT-UHFFFAOYSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.2528

> <EXACT_MASS>
272.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.249697151102545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
3.323946921666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.473064166074938

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.708462665200294

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0765870278263625

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
72.4053

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3728

> <NAME>
Alternariol methyl ether

> <CAS>
23452-05-3

> <SYNONYMS>
2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone; 2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone (6CI); 3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one; 3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo(b,d)pyran-6-one; alternariol 5-O-methyl ether; Alternariol monomethyl ether; Alternariol monomethylether; Alternariol-9-methyl ether; AME; Djalonensone

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

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