Mrv0541 02231220462D          

 33 35  0  0  1  0            999 V2000
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   18.2186   -8.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476   -5.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7896   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7896   -8.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476   -8.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2186   -3.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476   -3.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0766   -3.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0752  -10.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3608   -8.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0766   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9318   -8.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9318  -10.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2186   -6.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5042   -6.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5042   -7.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9331   -6.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9331   -5.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9331   -4.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9331   -7.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6476   -3.9973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3621   -4.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3621   -5.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7896   -8.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0752   -9.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3608   -8.9472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0766   -5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6463   -9.3597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6463  -10.1847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3608  -10.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476   -8.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 20  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 17  4  1  1  0  0  0
  5 26  1  0  0  0  0
 27  5  1  1  0  0  0
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 22  7  1  1  0  0  0
  7 33  1  0  0  0  0
 21  8  1  1  0  0  0
 23  9  1  1  0  0  0
 24 10  1  6  0  0  0
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 11 32  1  0  0  0  0
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 13 29  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006620

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O15/c1-28-16-14(27)15(33-18-13(26)11(24)9(22)6(2-19)31-18)10(23)7(32-16)4-30-17-12(25)8(21)5(20)3-29-17/h5-27H,2-4H2,1H3/t5-,6-,7-,8+,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1

> <INCHI_KEY>
RTVRUWIBAVHRQX-PMEZUWKYSA-N

> <FORMULA>
C18H32O15

> <MOLECULAR_WEIGHT>
488.4377

> <EXACT_MASS>
488.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52433784509575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-({[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-5.200749063666666

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206346262691458

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767377355837684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996

> <JCHEM_REFRACTIVITY>
99.53869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fucosyllactose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006620

> <GENERIC_NAME>
Fucosyllactose

> <SYNONYMS>
mono(6-deoxy-L-galactopyranoside 4-O-beta-D-galactopyranosyl-D-Glucose; mono(6-deoxy-L-galactopyranoside 4-O-beta-delta-galactopyranosyl-delta-Glucose

$$$$