Mrv0541 02241221022D          

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M  END
> <DATABASE_ID>
FDB020318

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
GKFPPCXIBHQRQT-UHFFFAOYSA-N

> <FORMULA>
C14H22O13

> <MOLECULAR_WEIGHT>
398.3167

> <EXACT_MASS>
398.10604079

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45805269847389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-2.776572780333333

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.50224958551863

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8421482642567253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6904103565792195

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
77.57390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020318

> <GENERIC_NAME>
Calcium alginate

$$$$