Mrv2104 09152309122D          

 26 27  0  0  0  0            999 V2000
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   -0.8438   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    2.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    3.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    3.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    2.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  8  9  2  0  0  0  0
  1  8  1  0  0  0  0
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 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002625

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C16H26O10/c1-16(6-17,8-4-2-7(3-5-8)13(21)22)26-15-11(20)9(18)10(19)12(25-15)14(23)24/h7-12,15,17-20H,2-6H2,1H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
HRVGWTOXHUYHLL-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>
-1.9984855573781022

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68356331917426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(4-carboxycyclohexyl)-1-hydroxypropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.9818686683333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.21756735150953

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5201412800199807

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0781888227744343

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
83.12759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(4-carboxycyclohexyl)-1-hydroxypropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$