3DMET: B05205

Universal description

 
Entry B05205
Name 3-beta-D-Galactosyl-sn-glycerol; Galactosylglycerol
Formula C9H18O8
Weight 254.1
Canonical SMILES OCC(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI 1/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4?,5-,6+,7+,8-,9-/m1/s1
CASRN® ND
COMPOUND C05401
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 254.235
LogP(o/w) -3.587
SlogP -3.8439
LogS 1.30985
SMR 5.28118
TPSA (A2) 139.84
Number of rings 1
Number of atoms 35
   Chiral atoms 6
   H-bond acceptor 8
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 17
Number of bonds 35
   Single bonds 35
   Rotatable single bonds 5
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 216.625
ASA (A2) 463.077
VSA (A2) 261.955
Density 1.17362
Diameter 9
Dipole (debye) 0.904253
Globularity 0.0603441
Potential energy (kcal/mol) 66.0149
   angle bend energy 3.46396
   electrostatic energy 22.1005
   non-bond energy 41.5834
   out-of-plane energy 0
   solvation energy -13.793
   bond stretch-bend energy 0.465266
   torsion energy 18.49
   Van del Waals energy 19.4829

Three-dimensionalizing operation

converted by CORINA
confirmed by canonical SMILES
status Undefined chiral atoms