Mrv0541 05061308112D          

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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028952

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O12/c20-9-6-28-18(14(24)11(9)21)29-7-10-12(22)13(23)15(25)19(30-10)31-16(17(26)27)8-4-2-1-3-5-8/h1-5,9-16,18-25H,6-7H2,(H,26,27)

> <INCHI_KEY>
DUZCTLMSDUOYAW-UHFFFAOYSA-N

> <FORMULA>
C19H26O12

> <MOLECULAR_WEIGHT>
446.4025

> <EXACT_MASS>
446.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.80223393226858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.0155007046666666

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.928114126951286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3566099039037156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
97.56789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lucuminic acid

> <CAS>
190323-48-9

$$$$