Mrv2104 09152309532D          

 24 25  0  0  0  0            999 V2000
   -1.2629   -2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6960    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6014    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6354   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6960    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002619

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C)(O)C(C1)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H26O8/c1-7(2)8-4-5-16(3,22)9(6-8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h8-13,15,17-19,22H,1,4-6H2,2-3H3,(H,20,21)

> <INCHI_KEY>
KVWJXJRZWIVHBG-UHFFFAOYNA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.376

> <EXACT_MASS>
346.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996563507806607

> <JCHEM_AVERAGE_POLARIZABILITY>
34.967987333464436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.2932335366666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22097650452745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5449640004146152

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2145416286026633

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
81.03159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$