Mrv1652309272007292D          

 25 26  0  0  0  0            999 V2000
 9994.2539 9994.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1130 9995.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8269 9995.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5430 9995.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2569 9995.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5430 9996.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8245 9996.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1097 9997.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8245 9993.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3949 9994.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3949 9995.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8245 9995.9643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.1100 9995.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.1100 9994.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.8245 9994.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.5389 9994.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.5389 9995.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3988 9995.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6844 9995.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9699 9995.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9699 9994.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6842 9994.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3988 9994.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6841 9993.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3983 9993.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1 21  1  0  0  0  0
 18  2  1  0  0  0  0
 16  1  1  1  0  0  0
 12  7  1  1  0  0  0
 13 11  1  6  0  0  0
 14 10  1  1  0  0  0
 15  9  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000256

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
IEMIRSXOYFWPFD-BJGSYIFTSA-N

> <FORMULA>
C16H20O9

> <MOLECULAR_WEIGHT>
356.3246

> <EXACT_MASS>
356.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80012800525954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5932184206666665

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200014897776562

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.573304769582638

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
83.64839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000256

> <GENERIC_NAME>
Ferulic acid 4-glucoside

$$$$