4-Sinapoylquinic acid
  Mrv2104 06072104232D          

 28 29  0  0  1  0            999 V2000
   -1.5878   -6.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -6.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -6.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -6.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -6.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -6.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -6.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -5.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   -4.1789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8390   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   -5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -6.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996   -3.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -5.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -7.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -7.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -8.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -9.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -7.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -7.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 11  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 20  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000546

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(O)C[C@](O)(CC2O)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-

> <INCHI_KEY>
WKRKXTOYTASIOP-NSINOORBSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.364

> <EXACT_MASS>
398.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0048791967852666

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06639943593915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288676841462129

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.379134653903912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306909

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
94.1802

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$