Structure #1
  Mrv0541 02241212092D          

 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  2  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
    1.8338   -5.5596    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
   -1.7387   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -5.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -6.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -9.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -9.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538  -10.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -9.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -9.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -8.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -9.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -9.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827  -10.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 11  1  6  0  0  0
  5 12  1  1  0  0  0
 13 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>
FDB000252

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
DTJWTKVKHOJHJK-LTLLRWTCSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.034827666300856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.28030696766666713

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288647342456347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302686545538691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
94.18019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000252

> <GENERIC_NAME>
3-Sinapoylquinic acid

$$$$