Untitled Document-5
  Mrv0541 02231220442D          

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M  STY  1   1 SUP
M  SAL   1  4  32  33  34  35
M  SBL   1  1  33
M  SMT   1 NHAc
M  END
> <DATABASE_ID>
BMDB0006595

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1

> <INCHI_KEY>
PWFTYELYTFERRB-VPTTUCOCSA-N

> <FORMULA>
C20H37NO14

> <MOLECULAR_WEIGHT>
515.5061

> <EXACT_MASS>
515.221404897

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19005043499548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-5.601903756666665

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.278830621855818

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.80768568176851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517904231975052

> <JCHEM_POLAR_SURFACE_AREA>
248.08999999999995

> <JCHEM_REFRACTIVITY>
111.46349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006595

> <GENERIC_NAME>
Alpha-Trisaccharide

> <SYNONYMS>
3-O-(2-Acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-D-galactose; 3-O-(2-Acetamido-2-deoxy-alpha-delta-galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-delta-galactose; a-Trisaccharide; alpha-Trisaccharide; O-2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]- D-Galactose; O-2-(acetylamino)-2-deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]- D-Galactose; O-[2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)]-O-alpha-L-fucopyranosyl-(1->2)- Galactose (7CI); O-[2-acetamido-2-deoxy-alpha-delta-galactosyl-(1->3)]-O-alpha-L-fucopyranosyl-(1->2)- Galactose (7CI)

$$$$