Mrv0541 09061400422D          

 36 37  0  0  0  0            999 V2000
    5.3693    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5689   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   -1.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615   -3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478   -3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -4.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    4.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -4.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    4.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687    4.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014   -4.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5292    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -2.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -1.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  1  1  0  0  0  0
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 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
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 29 22  1  0  0  0  0
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 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3737

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+

> <INCHI_KEY>
JLSVDPQAIKFBTO-USJRQALFSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.4807

> <EXACT_MASS>
402.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46314193988334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E,3E,5E,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
2.4590114166666655

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.027781536676851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600983692839542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.662280515270547

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
118.01279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3737

> <NAME>
Citreoviridin A

> <CAS>
25425-12-1

> <SYNONYMS>
Citreoviridin a; Citreoviridine; Citreoviridine a

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

$$$$