Mrv0541 02241219312D          

 37 39  0  0  1  0            999 V2000
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    3.1009   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.6159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6719   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.8534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3864   -5.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3864   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -6.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -7.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -8.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -9.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023  -10.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310  -11.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -9.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303  -10.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -9.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9403   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   -6.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  3 23  1  6  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
  5 34  1  6  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002627

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

> <INCHI_KEY>
UFCLZKMFXSILNL-PSEXTPKNSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40222610653511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907569606355128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3113236711174387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
126.76419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dicaffeoylquinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002627

> <GENERIC_NAME>
3,4-Dicaffeoylquinic acid

$$$$