Mrv2104 03132311232D          

 26 27  0  0  0  0            999 V2000
   17.7825  -13.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3539  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -11.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7776  -11.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3462  -10.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751  -10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0667  -12.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0643  -12.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0594  -10.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9144   -9.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9168  -10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1987   -9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2039  -10.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2064  -11.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0569   -9.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4855   -9.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6277   -9.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6325  -10.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963   -8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9221  -12.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4932  -12.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3413   -9.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4883  -10.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7699   -9.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6384  -12.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0691  -13.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
  2 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002705

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(O)(CO)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H24O10/c1-16(24,6-17)8-4-2-7(3-5-8)14(23)26-15-11(20)9(18)10(19)12(25-15)13(21)22/h2,8-12,15,17-20,24H,3-6H2,1H3,(H,21,22)

> <INCHI_KEY>
KEOMKUABFYZJJX-UHFFFAOYNA-N

> <FORMULA>
C16H24O10

> <MOLECULAR_WEIGHT>
376.358

> <EXACT_MASS>
376.136946973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997564202219866

> <JCHEM_AVERAGE_POLARIZABILITY>
36.97604261186914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.3953800820000004

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.20269676481597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.399599857282488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0717695803393994

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
84.0214

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$