Mrv0541 02231220442D          

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    7.0543   -8.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0543   -9.3364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3398   -8.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -9.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688  -10.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -7.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978   -8.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122   -8.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6267   -8.0988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9122   -9.3363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1978   -9.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267   -9.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3412   -9.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3412   -8.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267   -7.2738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2174   -6.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122   -6.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7702   -8.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0557   -7.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4847   -7.2738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.1991   -6.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4847   -5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122   -6.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1201   -7.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  9  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006582

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)36-18(9(26)4-23)17(8(3-22)21-7(2)25)35-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
HHQLEBOUBWWITP-MBKDEEHCSA-N

> <FORMULA>
C20H35NO15

> <MOLECULAR_WEIGHT>
529.4896

> <EXACT_MASS>
529.200669455

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
49.37966134511365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-6.351157081333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.999850238568659

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30705483276363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608880622

> <JCHEM_POLAR_SURFACE_AREA>
265.15999999999997

> <JCHEM_REFRACTIVITY>
111.72979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006582

> <GENERIC_NAME>
Lewis a trisaccharide

> <SYNONYMS>
3-O-b-D-galactopyranosyl-4-O-a-L-fucopyranosyl-N-acetyl-D-glucosamine; 3-O-beta-D-galactopyranosyl-4-O-alpha-L-fucopyranosyl-N-acetyl-D-glucosamine; Lea; Lea tri; Lea trisaccharide; Lewis a; N-acetyl-4-O-a-L-fucosyl-3-O-b-D-galactosyl-Glucosamine; N-acetyl-4-O-alpha-L-fucosyl-3-O-beta-D-galactosyl-Glucosamine; N-acetyl-4-O-alpha-L-fucosyl-3-O-beta-delta-galactosyl-Glucosamine; O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-delta-Glucose; O-a-L-fucopyranosyl-(1->4)-O-[b-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-Glucose; O-alpha-L-fucopyranosyl-(1->4)-O-[b-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-Glucose; O-alpha-L-fucopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-Glucose; O-alpha-L-fucopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-delta-Glucose

$$$$