Mrv2104 06072104293D          

 22 22  0  0  0  0            999 V2000
   -5.7425    0.8387    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -0.4681    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    1.1587   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -1.1189    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    1.4732   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.8215   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    1.3283   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -0.3970    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    1.7059   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -0.7409   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.5090    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -2.3468   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -0.1202    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -0.8750   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.1130   -0.2362 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5123    0.4776   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -0.0987    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    0.8971   -2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -3.1164   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    0.8112   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.0669    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341   -1.0147   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  2  3  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
 15  7  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001376

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/s2

> <INCHI_KEY>
VPOVFCBNUOUZGG-MKVVNMPZNA-N

> <FORMULA>
C17H20O5

> <MOLECULAR_WEIGHT>
304.342

> <EXACT_MASS>
304.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003125356627543251

> <JCHEM_AVERAGE_POLARIZABILITY>
31.70367457066689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <JCHEM_LOGP>
1.8336048900000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.845651703371

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503740968057729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4058193553500145

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
83.27119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$