Mrv0541 02231219212D          

 33 35  0  0  1  0            999 V2000
   14.7447   -9.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159  -11.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7447  -11.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1737   -9.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0304  -13.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159  -10.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1737  -10.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869  -12.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7447   -7.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1737   -6.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869  -14.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6027   -7.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159  -15.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8613  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594  -13.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7447  -10.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0304  -10.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4594  -10.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0304  -11.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3159  -12.6774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4594  -11.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4594   -8.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6014  -13.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0304  -13.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4594   -8.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1737   -7.7276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6014  -13.9150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8882   -8.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8882   -8.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3159  -14.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1737  -11.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7447  -12.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6027   -9.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 22  1  1  1  0  0  0
 19  2  1  1  0  0  0
 20  2  1  6  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 23  8  1  1  0  0  0
 25  9  1  1  0  0  0
 26 10  1  6  0  0  0
 27 11  1  6  0  0  0
 28 12  1  6  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  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
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 32  1  1  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 33  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002094

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16?,17-,18-/m0/s1

> <INCHI_KEY>
AUNPEJDACLEKSC-ZAYDSPBTSA-N

> <FORMULA>
C18H32O15

> <MOLECULAR_WEIGHT>
488.4377

> <EXACT_MASS>
488.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.18914981797366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-5.427300542666666

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.965051727670089

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.216464746745071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089745888

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999996

> <JCHEM_REFRACTIVITY>
99.20629999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fucosyllactose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002094

> <GENERIC_NAME>
3-Fucosyllactose

> <SYNONYMS>
3'-Fucosyllactose; 3-O-Fucosyllactose; O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]- D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]- D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[b-delta-galactopyranosyl-(1->4)]- D-Glucose

$$$$