Mrv0541 02241221132D          

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M  END
> <DATABASE_ID>
FDB010310

> <DATABASE_NAME>
foodb

> <SMILES>
COC1OC(CO)C(OP(O)(=O)OC2C(C)OC(CO)C(OC3OC(COC4OC(CO)C(OC)C(O)C4O)C(OC4OC(CO)C(OC)C(O)C4O)C(O)C3O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H61O28P/c1-10-25(61-63(48,49)62-30-14(8-38)55-31(52-4)20(43)19(30)42)24(47)28(13(7-37)54-10)59-34-23(46)18(41)29(60-33-22(45)17(40)27(51-3)12(6-36)57-33)15(58-34)9-53-32-21(44)16(39)26(50-2)11(5-35)56-32/h10-47H,5-9H2,1-4H3,(H,48,49)

> <INCHI_KEY>
GOKBLTLWMARQRV-UHFFFAOYSA-N

> <FORMULA>
C34H61O28P

> <MOLECULAR_WEIGHT>
948.8051

> <EXACT_MASS>
948.30869788

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
90.07039773975788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}({5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-7.694435135666668

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.697021037344989

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.776996902518508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.682526596157712

> <JCHEM_POLAR_SURFACE_AREA>
420.2800000000001

> <JCHEM_REFRACTIVITY>
193.8231000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy({5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010310

> <GENERIC_NAME>
Starch, food, modified: distarch phosphate (from sodium trimetaphosphate)

$$$$