Mrv0541 02231220452D          

 34 35  0  0  1  0            999 V2000
   17.6661   -5.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6661   -8.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0952   -5.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2373   -8.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0952   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2373   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6661   -3.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0952   -3.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5241   -3.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0952   -8.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5241   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083   -8.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6661   -8.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2373  -10.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6661  -10.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0939  -10.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6661   -6.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3807   -6.8847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9518   -6.8847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3807   -7.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9518   -7.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3807   -5.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3807   -4.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0952   -3.9973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8096   -4.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8096   -5.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2373   -8.9472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0952   -8.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5241   -5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229   -9.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9518   -9.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5229  -10.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9518  -10.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8083  -10.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 22  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
 21  4  1  1  0  0  0
 27  4  1  6  0  0  0
 18  5  1  1  0  0  0
 19  6  1  6  0  0  0
 23  7  1  6  0  0  0
 24  8  1  1  0  0  0
 25  9  1  1  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 30 12  1  1  0  0  0
 31 13  1  6  0  0  0
 32 14  1  1  0  0  0
 15 33  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 28  1  1  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 26  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006599

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14+,15+,16-,17-,18-/m0/s1

> <INCHI_KEY>
KZZUYHVLNLDKLB-KZCWKWOXSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26727922778562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-7.110031854333333

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.850022097884224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.548570258263558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
102.17219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gaggl

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006599

> <GENERIC_NAME>
3-Galactosyllactose

> <SYNONYMS>
3'-Galactosyllactose; Gaggl; Gal(alphal-3)-gal(betal-4)glc; Gal(beta1-3)-gal(beta1-4)glc; Galactosyl alpha (1-3)-galactosyl beta (1-4)glucose

$$$$