Mrv1652304202019282D          

 33 34  0  0  1  0            999 V2000
   14.4450  -11.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7307  -13.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0160  -12.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -11.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -12.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -13.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4450   -9.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740   -8.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3030   -9.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7307  -15.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5871  -11.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0160  -13.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8726  -13.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5871  -14.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581  -11.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4450  -12.1922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1595  -12.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7307  -12.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1595  -13.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4450  -13.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1595  -10.9546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1595  -10.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8740   -9.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5885  -10.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5885  -10.9546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3016  -12.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4450  -14.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5871  -12.1922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3016  -13.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3030  -11.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8726  -12.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5871  -13.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581  -12.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 21  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
 18  3  1  1  0  0  0
 26  3  1  6  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
 17  5  1  1  0  0  0
 19  6  1  1  0  0  0
 22  7  1  1  0  0  0
 23  8  1  6  0  0  0
 24  9  1  6  0  0  0
 10 27  1  0  0  0  0
 28 11  1  1  0  0  0
 29 12  1  6  0  0  0
 31 13  1  1  0  0  0
 14 32  1  0  0  0  0
 15 33  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002098

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1

> <INCHI_KEY>
HWHQUWQCBPAQQH-BWRPKUOHSA-N

> <FORMULA>
C18H32O15

> <MOLECULAR_WEIGHT>
488.4377

> <EXACT_MASS>
488.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.5870430594414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-6.063121887666666

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.366432451784078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.900764273669076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524726784315943

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
100.62849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-fucosyllactose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002098

> <GENERIC_NAME>
2-Fucosyllactose

$$$$