Mrv1652309272007362D          

 30 32  0  0  0  0            999 V2000
 2511.5511 2512.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2508.6913 2514.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2508.6913 2513.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.9748 2513.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9799 2512.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2514.4088 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.1231 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.8376 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2516.5519 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2517.2663 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2517.9806 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2518.6951 2513.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2519.4093 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2518.6951 2512.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.8376 2512.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2514.4088 2514.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1209 2513.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.4063 2513.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.4063 2514.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.1208 2514.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2511.5505 2513.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.8361 2513.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.8361 2514.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2511.5505 2514.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.2650 2514.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.2650 2513.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.6944 2513.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9800 2513.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2512.9798 2514.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.6944 2514.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 27  1  0  0  0  0
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 27  6  1  0  0  0  0
 30 16  1  0  0  0  0
 19  2  1  0  0  0  0
 18  3  1  0  0  0  0
  1 21  2  0  0  0  0
 22 17  2  0  0  0  0
 20 23  2  0  0  0  0
 28 26  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093561

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2OC3=C(C(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-15-17(25)11-21-22(23(15)27)24(28)16-10-20(29-4)18(26)12-19(16)30-21/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+

> <INCHI_KEY>
VEGUCVDYIMCIAZ-RIYZIHGNSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57691871087688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.929554264000001

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.983987127345488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.254011723690911

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7365184313258024

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
117.26759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093561

> <GENERIC_NAME>
Cowaxanthone

$$$$