Mrv0541 05061311272D          

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   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB019518

> <DATABASE_NAME>
foodb

> <SMILES>
COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)

> <INCHI_KEY>
HDSBZMRLPLPFLQ-UHFFFAOYSA-N

> <FORMULA>
C17H28O13

> <MOLECULAR_WEIGHT>
440.3964

> <EXACT_MASS>
440.152990982

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.72517949773332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.377713974999999

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.044385122154196

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2562285362041044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873666385872281

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
91.6222

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019518

> <GENERIC_NAME>
Propylene glycol alginate

$$$$