Dihydroferulic acid-5-5-dihydroferulic acid
  Mrv2104 06072104292D          

 28 29  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
    3.1291   -4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -0.8250    0.0000 C   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
 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
 22 27  1  0  0  0  0
  9 28  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001148

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CCC(O)=O)=CC(=C1O)C1=C(O)C(OC)=CC(CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
JRBMIJHXCZHZNJ-UHFFFAOYSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0059202807218814

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19467153771345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5'-(2-carboxyethyl)-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]propanoic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.8626319119999994

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.041686100092244

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.438773486213386

> <JCHEM_PKA_STRONGEST_BASIC>
-4.594969308203906

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
99.89959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5'-(2-carboxyethyl)-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$