Mrv2104 06072104312D          

 24 24  0  0  0  0            999 V2000
   -3.0492    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    2.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    7.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    4.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  2  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  2  0  0  0  0
 19 11  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001700

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(C)=C(\C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+

> <INCHI_KEY>
XLPXUPOZUYGVPD-XNJYKOPJNA-N

> <FORMULA>
C17H20O6

> <MOLECULAR_WEIGHT>
320.341

> <EXACT_MASS>
320.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005167960839933551

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15328801909256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.5300395683333332

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.734624496122954

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284725973178936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.405819355400649

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
85.25209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$