Mrv0541 09051416262D          

 19 21  0  0  0  0            999 V2000
    0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -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
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    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
    0.1105    0.4125    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
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    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
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3727

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3

> <INCHI_KEY>
CEBXXEKPIIDJHL-UHFFFAOYSA-N

> <FORMULA>
C14H10O5

> <MOLECULAR_WEIGHT>
258.2262

> <EXACT_MASS>
258.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.13868270042601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.1780528656666664

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.507964495567593

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.630330073955936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0253299520481045

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
67.92300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alternariol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3727

> <NAME>
Alternariol

> <CAS>
641-38-3

> <SYNONYMS>
1-Methyl-3,7,9-trihydroxy-6H-Dibenzo(b,D)pyran-6-one; 3,4',5-Trihydroxy-6'-methyldibenzo-a-pyrone; 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one; 3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,D)pyran-6-one; 3,7,9-Trihydroxy-1-methyl-6H-Dibenzo[b,D]pyran-6-one; 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one, 9CI; Alternariol 3,4',5-Trihydroxy-6'-methyl-dibenzo[a]pyrone; Alternariol from alternaria SP.; AOH

> <TYPES>
Organic Compound; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

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