Mrv2104 02212311012D          

 26 27  0  0  0  0            999 V2000
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   -0.0553   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0553    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6590   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  3 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 17 23  1  0  0  0  0
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 26  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002610

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C16H26O10/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/h7-12,15,17-18,23-24H,2-6H2,1H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
QEZQNDAPWNOOHQ-UHFFFAOYNA-N

> <FORMULA>
C16H26O10

> <MOLECULAR_WEIGHT>
378.374

> <EXACT_MASS>
378.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.997837548887119

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64954836115647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(4-carboxycyclohexyl)-2-hydroxypropoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.9818686683333331

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.349491383221473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2974708925102068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.225126166604707

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
83.12759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(4-carboxycyclohexyl)-2-hydroxypropoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$