Mrv1572004251604132D          

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M  END
> <DATABASE_ID>
CHEM007568

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OC(C)=O)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3

> <INCHI_KEY>
MKRNVBXERAPZOP-UHFFFAOYSA-N

> <FORMULA>
C29H50O21

> <MOLECULAR_WEIGHT>
734.698

> <EXACT_MASS>
734.28445863

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24162479124888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-5.736868770999998

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34365686373365

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.874990003876523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981293115192636

> <JCHEM_POLAR_SURFACE_AREA>
311.67

> <JCHEM_REFRACTIVITY>
155.2061

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
STARCH, FOOD, MODIFIED: STARCH ACETATE

> <CAS>
9045-28-7

> <SYNONYMS>
Starch acetate

$$$$