Mrv1652309272007382D          

 35 38  0  0  0  0            999 V2000
 2497.9398 2499.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6470 2498.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6470 2497.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3627 2497.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0783 2497.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7940 2497.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5076 2497.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2234 2497.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5076 2498.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9336 2497.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3668 2499.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7960 2499.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7509 2501.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2197 2501.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5105 2499.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6554 2500.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5105 2501.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7953 2501.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7953 2499.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9397 2501.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2253 2501.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2253 2500.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9397 2499.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3673 2501.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6528 2501.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6528 2500.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3673 2499.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0818 2500.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0818 2501.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2234 2501.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5090 2501.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5090 2500.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2234 2499.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9379 2500.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9379 2501.1809    0.0000 C   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
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  1 23  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 24 25  1  0  0  0  0
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 30 35  1  0  0  0  0
 27 11  2  0  0  0  0
 18 29  2  0  0  0  0
 28 19  2  0  0  0  0
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 35 14  1  0  0  0  0
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 19 32  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093578

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(OC3=CC4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O6/c1-16(2)8-7-9-17(3)10-11-19-24-22(14-20(30)28(19)33-6)34-23-15-21-18(12-13-29(4,5)35-21)26(31)25(23)27(24)32/h8,10,12-15,30-31H,7,9,11H2,1-6H3/b17-10+

> <INCHI_KEY>
XDMFZDJOFFBFDK-LICLKQGHSA-N

> <FORMULA>
C29H32O6

> <MOLECULAR_WEIGHT>
476.569

> <EXACT_MASS>
476.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.41767549970806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,9-dihydroxy-8-methoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
7.133742987666666

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.428856757064871

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.691427442466057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7076268636934127

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
139.68009999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,9-dihydroxy-8-methoxy-2,2-dimethyl-1,11-dioxatetracen-6-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093578

> <GENERIC_NAME>
Fuscaxanthone A

$$$$