Mrv1652310041911462D          

 37 39  0  0  1  0            999 V2000
    6.1334   -3.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8473   -3.4788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4160   -3.4788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8473   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -3.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -3.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -2.2378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1334   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -4.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -3.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -4.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -2.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -3.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  2  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  2  0  0  0  0
  1 13  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  2  0  0  0  0
  3  6  1  0  0  0  0
 26 32  1  0  0  0  0
  3  7  1  6  0  0  0
 27 33  1  0  0  0  0
  4  8  1  0  0  0  0
 29 34  1  0  0  0  0
  8  9  1  1  0  0  0
 34 35  2  0  0  0  0
  8 10  1  6  0  0  0
 35 36  1  0  0  0  0
 36 10  1  0  0  0  0
  9 11  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001514

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=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(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1

> <INCHI_KEY>
YDDUMTOHNYZQPO-RVXRWRFUSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19106905998916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907564069574317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.184533116763618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
126.76419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cynarine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001514

> <GENERIC_NAME>
1,5-Dicaffeoylquinic acid

$$$$