Mrv0541 05061309042D          

 29 30  0  0  0  0            999 V2000
    1.4208    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    7.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    8.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    7.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322   12.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    6.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   11.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   12.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   12.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   11.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   10.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037   12.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    5.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    5.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   13.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   12.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   11.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   10.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   11.0670    0.0000 O   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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030075

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+

> <INCHI_KEY>
DALGUVBWVCFIPV-ONEGZZNKSA-N

> <FORMULA>
C20H32O9

> <MOLECULAR_WEIGHT>
416.4627

> <EXACT_MASS>
416.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67025001956927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.290501374

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250946678644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21097275989279

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411872574

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
102.41619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 7-epi-12-hydroxyjasmonate glucoside

$$$$