Mrv0541 02241214362D          

 27 27  0  0  0  0            999 V2000
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    1.4846   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7421   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8870   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 17 23  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001303

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

> <INCHI_KEY>
XQTQSUUULVXJPG-JTCWOHKRSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.4978

> <EXACT_MASS>
372.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.201936638984876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.986469134333335

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.411477037207225

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5410880899650445

> <JCHEM_PKA_STRONGEST_BASIC>
-6.027498498701244

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
115.47389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001303

> <GENERIC_NAME>
Scutigeral

$$$$