Mrv0541 02241221462D          

 27 28  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -8.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -3.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3625   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7603   -2.8434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5449   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -3.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2018   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -3.9053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6326   -4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033   -1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023770

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC(O)=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <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-/t10-,11-,13-,15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
JFDNMLUPLXZXGV-RKAGECJXSA-N

> <FORMULA>
C18H28O9

> <MOLECULAR_WEIGHT>
388.4095

> <EXACT_MASS>
388.173332494

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53785887107176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R)-3-oxo-2-[(2Z)-5-{[(2R,3R,4S,5S,6R)-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>
153.75

> <JCHEM_REFRACTIVITY>
92.89850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuberonic acid glucoside

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-Hydroxyjasmonic acid glucoside

> <CAS>
120399-24-8

$$$$