Mrv2104 03132310162D          

 26 27  0  0  0  0            999 V2000
   17.4530  -21.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3497  -19.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9207  -19.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3468  -19.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178  -19.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6253  -21.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6367  -18.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6308  -20.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1875  -24.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1904  -23.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9005  -24.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9064  -23.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6396  -17.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8976  -25.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6194  -23.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6280  -21.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4715  -24.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4774  -23.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9267  -17.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3553  -17.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106  -26.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1819  -26.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3354  -23.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8028  -21.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9093  -22.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165  -24.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002611

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(O)(COC1C(O)OC(C(O)C1O)C(O)=O)C1CCC(=CC1)C(O)=O

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

> <INCHI_KEY>
YZZZVFBCHFYOKY-UHFFFAOYNA-N

> <FORMULA>
C16H24O10

> <MOLECULAR_WEIGHT>
376.358

> <EXACT_MASS>
376.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998333936866785

> <JCHEM_AVERAGE_POLARIZABILITY>
36.71758682317463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(4-carboxycyclohex-3-en-1-yl)-2-hydroxypropoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.131480967666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.241568796351878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.28389065388416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2297596906476698

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
84.0035

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(4-carboxycyclohex-3-en-1-yl)-2-hydroxypropoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$