Mrv1572004161622422D          

 39 41  0  0  0  0            999 V2000
   -0.1743    2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    4.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    2.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    2.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    3.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    3.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    2.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    4.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    2.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    3.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    0.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    1.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    2.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    3.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    0.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
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 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
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 38 12  1  0  0  0  0
 39 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002718

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/[H])C1=C(C)C(OC)=CC(=O)O1)/C(/[H])=C(\[H])C1OC2(C)C(CC)OC(C)(C2OC(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+

> <INCHI_KEY>
QXCOFYWOWZJFEA-YIDQAKLOSA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.523

> <EXACT_MASS>
460.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.466648172042156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
2.5531159653333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.9124340730191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7119013364614455

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000002

> <JCHEM_REFRACTIVITY>
125.50259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3750

> <NAME>
Aurovertin B

> <CAS>
55350-03-3

> <SYNONYMS>
aurovertin b; Aurovertin b; Aurovertin-B

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

$$$$