Mrv0541 08151207492D          

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M  END
> <DATABASE_ID>
M2MDB002047

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O16/c1-30-15-6(3-21)33-19(13(28)9(15)24)36-17-8(5-23)34-20(14(29)11(17)26)35-16-7(4-22)32-18(31-2)12(27)10(16)25/h6-29H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-,16+,17-,18-,19+,20+/m0/s1

> <INCHI_KEY>
HYRUXGRHTJRKNG-IESUNRGTSA-N

> <FORMULA>
C20H36O16

> <MOLECULAR_WEIGHT>
532.4902

> <EXACT_MASS>
532.200335104

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
50.78884059961357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-5-{[(2R,3R,4S,5R,6S)-5-{[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-5.187957502

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.263289518587902

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.797760382873552

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981377797232434

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999992

> <JCHEM_REFRACTIVITY>
110.2524

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6S)-5-{[(2R,3R,4S,5R,6S)-5-{[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21653

> <GENERIC_NAME>
Galactan

$$$$