Mrv2104 09302315482D          

 26 27  0  0  0  0            999 V2000
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   10.1319  -14.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213  -15.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4015  -16.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908  -16.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924  -15.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726  -16.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031  -14.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939  -14.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8197  -17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1639  -12.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4761  -10.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2066   -9.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264   -8.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB003062

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(O)(COC1OC(C(O)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(20)21)6-25-15-11(19)9(17)10(18)12(26-15)14(22)23/h2,8-12,15,17-19,24H,3-6H2,1H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
ASQSIWPJGXZTKS-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>
0.0005156100568065436

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48009257812633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.131480967666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.209968842158791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4276141642359876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318921971039996

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
84.00349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$