641605
  Mrv2104 06072104242D          

 23 23  0  0  1  0            999 V2000
    5.2224    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 16  1  0  0  0  0
 11  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000611

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m0/s1

> <INCHI_KEY>
XIWXUSFCUBAMFH-SCBUBVSKSA-N

> <FORMULA>
C14H14O9

> <MOLECULAR_WEIGHT>
326.257

> <EXACT_MASS>
326.063782031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998382514303378

> <JCHEM_AVERAGE_POLARIZABILITY>
29.913459625757298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.7438542420000003

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.47823248663642

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.951276504214371

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3456129955412335

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
74.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-trans-fertaric acid

> <JCHEM_VEBER_RULE>
0

$$$$