Caffeic acid-5-5-dihydrocaffeic acid
  Mrv2104 06072104292D          

 26 27  0  0  0  0            999 V2000
    6.6994   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -4.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449   -4.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -5.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 16 15  1  0  0  0  0
 22 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17  4  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001149

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCC1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(\C=C\C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c19-13-7-9(1-3-15(21)22)5-11(17(13)25)12-6-10(2-4-16(23)24)8-14(20)18(12)26/h1,3,5-8,19-20,25-26H,2,4H2,(H,21,22)(H,23,24)/b3-1+

> <INCHI_KEY>
WTXOKXDJISAJCN-HNQUOIGGSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.091484543660171

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55242561249672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[5'-(2-carboxyethyl)-2',3',5,6-tetrahydroxy-[1,1'-biphenyl]-3-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.651367289666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8485043354934776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.173361487163152

> <JCHEM_PKA_STRONGEST_BASIC>
-6.314520085774271

> <JCHEM_POLAR_SURFACE_AREA>
155.51999999999998

> <JCHEM_REFRACTIVITY>
92.02829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[5'-(2-carboxyethyl)-2',3',5,6-tetrahydroxy-[1,1'-biphenyl]-3-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$