Mrv0541 09061400462D          

 11 12  0  0  0  0            999 V2000
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3661

> <DATABASE_NAME>
t3db

> <SMILES>
OC1OCC=C2OC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

> <INCHI_KEY>
ZRWPUFFVAOMMNM-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.1201

> <EXACT_MASS>
154.02660868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.76783675647027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.37724500566666697

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653255322696081

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262666098015411

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
37.034800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
patulin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3661

> <NAME>
Patulin

> <CAS>
149-29-1

> <SYNONYMS>
2,4-Dihydroxy-2H-pyran-alpha -acetic acid, 3, 4-lactone; 2H-Pyran-alpha )-acetic acid, 2, 4-dihydroxy-,3,4-lactone; 2H-Pyran-alpha )-acetic acid, 2,4-dihydroxy-, 3,4-lactone; 4,6-Dihydro-4-hydroxy-2H-furo(3,2-c)pyran-2-one; 4-Hydroxy-4,6-dihydrofuro[4,5-c]pyran-2-one; 4-Hydroxy-4H-Furo(3,2-c)pyran-2(6H)-one; 4-Hydroxy-4H-Furo(3,3-c)pyran-2(6H)-one; 4-Hydroxy-4H-Furo[3,2-c]pyran-2(6H)-one; 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one, 9CI, 8CI; Antibiotic Sch 351633; Antibiotic YS 1649; Clairformin; Clavacin; Clavatin; Clavicin; Claviform; Claviformin; Clavitin; Expansin; Expansine; Expansion; Flavicin; Gigantic acid?; Gigantin; Leucopin; Mycoin; Mycoin c; Mycoin C3; Mycoine C3; Mycosin; PAT; Patuline; Penatin; Penicidin; Sch 351633; Tercinin; Terinin; YS 1649

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

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