Mrv1909 04252315152D          

 35 36  0  0  1  0            999 V2000
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   -0.7145   -2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0145    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.9059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5395    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -4.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 12  1  0  0  0  0
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 17 19  1  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  1  0  0  0
  7 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34  2  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB17690

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h4-20,22-29H,2-3H2,1H3/t5-,6+,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1

> <INCHI_KEY>
OZIOWHWTZWIMCZ-MPUPURDASA-N

> <FORMULA>
C18H32O15

> <MOLECULAR_WEIGHT>
488.439

> <EXACT_MASS>
488.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003704831272714523

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71947683624396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-4,5,6-trihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal

> <JCHEM_LOGP>
-6.063121887666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
100.62849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
β-trisaccharide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17690

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Trisaccharide B

> <SYNONYMS>
.alpha.-d-gal-(1->3)-(.alpha.-l-fuc-(1->2))-d-gal; 3-o-(.alpha.-d-galactopyranosyl)-2-o-(.alpha.-l-fucopyranosyl)-d-galactose; B trisaccharide; B-trisaccharide; Blood group b trisaccharide

$$$$