Mrv0541 05061306072D          

 28 29  0  0  0  0            999 V2000
   -0.7112    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    5.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729    7.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014    7.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167    6.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    7.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    9.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    4.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575    8.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145    6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    6.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    7.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    8.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26 15  1  0  0  0  0
 27  8  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026646

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2+

> <INCHI_KEY>
AJWIFVNLXHFTFD-NSCUHMNNSA-N

> <FORMULA>
C19H30O9

> <MOLECULAR_WEIGHT>
402.4361

> <EXACT_MASS>
402.188982558

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.854607368300535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 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>
0.16

> <JCHEM_LOGP>
-0.6473093286666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250946661985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210972759890888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411872574

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
97.66759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 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>
Methyl 7-epi-12-hydroxyjasmonate glucoside

> <CAS>
142465-56-3

$$$$