Caffeic acid 4-O-glucoside
  Mrv2104 06072104242D          

 24 25  0  0  0  0            999 V2000
    0.0893   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -4.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -4.2797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5182   -3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196   -2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -4.6922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9472   -4.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -5.5172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9472   -5.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -5.9297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5182   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  1  0  0  0  0
 12 11  1  0  0  0  0
  5  6  1  1  0  0  0
  2  3  1  1  0  0  0
 21 22  1  1  0  0  0
 19 20  1  6  0  0  0
 23 24  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000575

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1O[C@@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10?,12-,13+,14-,15-/s2

> <INCHI_KEY>
OHEYCHKLBCPRLZ-USGKOXOWNA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0018239145262318

> <JCHEM_AVERAGE_POLARIZABILITY>
32.721731005204106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7391124766666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.697397463421323

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2708950275765813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
79.16610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$