Mrv1652305271900142D          
 
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   14.2450  -12.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691  -11.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653   -8.6729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2550   -8.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2304  -10.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189  -12.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5561  -10.0274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2222  -11.2809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8057   -7.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7201   -8.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4941   -9.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2956   -9.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB001740

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1

> <INCHI_KEY>
BYSGBSNPRWKUQH-UJDJLXLFSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.38637800234001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.869173974378574

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191977452335088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216252270156

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21341

> <GENERIC_NAME>
Glycogen

$$$$