Mrv0541 02241212532D          

 27 27  0  0  0  0            999 V2000
    3.4367   -0.9398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7222   -0.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7222    0.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -0.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0078   -1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -0.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -0.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    5.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    4.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    4.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    4.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    2.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    0.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    0.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    5.2477    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 26  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302546

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12-,13-,14+/m0/s1

> <INCHI_KEY>
JZRAOXRUPYISEN-GLJYKRHASA-N

> <FORMULA>
C16H18O11

> <MOLECULAR_WEIGHT>
386.3075

> <EXACT_MASS>
386.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.611338445641906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-0.5168156420000002

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.482487246102858

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.790498100310532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7314400175836715

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995

> <JCHEM_REFRACTIVITY>
86.1502

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0302546

> <GENERIC_NAME>
2-trans-O-Feruloylglucaric acid

$$$$