Mrv2104 09152309062D          

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   -1.1671    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2612   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2612   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4046   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002626

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
ZGKCZTNEBRRTCO-UHFFFAOYNA-N

> <FORMULA>
C16H26O10

> <MOLECULAR_WEIGHT>
378.374

> <EXACT_MASS>
378.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014006609335586438

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72855067487544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(1,2-dihydroxypropan-2-yl)cyclohexanecarbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.4791011159999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.203294933429138

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4382814120905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715280078956804

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
83.14549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(1,2-dihydroxypropan-2-yl)cyclohexanecarbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$