Mrv0541 05061311322D          

 27 28  0  0  0  0            999 V2000
   -1.1455    8.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    7.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   11.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    7.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    4.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   10.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    9.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   12.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    4.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   11.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   10.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    9.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    8.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    9.8497    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
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033260

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22)/b3-2+

> <INCHI_KEY>
LAYQBSCEPAXXNJ-NSCUHMNNSA-N

> <FORMULA>
C18H28O9

> <MOLECULAR_WEIGHT>
388.4095

> <EXACT_MASS>
388.173332494

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.555301455060516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.6652895649999999

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210123389492464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.391040602667121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947342

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
92.5623

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
11-Hydroxyjasmonic acid glucoside

$$$$