Mrv0541 05061312042D          

 27 28  0  0  0  0            999 V2000
   -3.7617    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    5.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    6.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    8.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    9.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    9.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   10.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    9.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    8.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    9.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    1.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   10.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   10.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    9.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    8.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    8.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  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  9  1  0  0  0  0
 14  8  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  9  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  7  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>
CHEM033858

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OCC\C=C\CC2C(CC(O)=O)CCC2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1+

> <INCHI_KEY>
JFDNMLUPLXZXGV-OWOJBTEDSA-N

> <FORMULA>
C18H28O9

> <MOLECULAR_WEIGHT>
388.4095

> <EXACT_MASS>
388.173332494

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.832338490237774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.7932033846666664

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210972766837358

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4626287129632365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411872574

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
92.89849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Epi-12-hydroxyjasmonic acid glucoside

> <CAS>
124649-25-8

$$$$