Mrv0541 02241219342D          

 26 27  0  0  0  0            999 V2000
    0.7429    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023424

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3+

> <INCHI_KEY>
GJZJZRWFRZFTEE-ONEGZZNKSA-N

> <FORMULA>
C18H30O8

> <MOLECULAR_WEIGHT>
374.426

> <EXACT_MASS>
374.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65120880460092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.2579609783333329

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210562120705257

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.280248551143156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427865827

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
91.89499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Epi-7-isocucurbic acid glucoside

> <CAS>
176486-13-8

$$$$