Structure #1
  Mrv0541 02241212082D          

 28 29  0  0  1  0            999 V2000
   -0.3134   -5.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -5.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8337   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -5.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -8.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -8.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565  -10.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422  -11.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275  -10.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132  -10.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013  -10.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710  -10.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712  -11.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000251

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,11-,16-,18+/m1/s1

> <INCHI_KEY>
WKRKXTOYTASIOP-RKTLJHTASA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60383252747861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.28030696766666713

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288676841462127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3791346539039107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2461604273069087

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
94.18019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000251

> <GENERIC_NAME>
4-Sinapoylquinic acid

$$$$