3DMET: B05205

Universal description

 
Entry B05205
Name 3-beta-D-Galactosyl-sn-glycerol; Galactosylglycerol
Formula C9H18O8
Weight 254.1
Canonical SMILES O[C@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[OH-]
InChI 1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-10,12H/q-1/t1-,2-,3+,4+,6-/m0/s1
COMPOUND C05401
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 193.131
LogP(o/w) -2.612
SlogP -4.4638
LogS 0.79112
SMR 3.39072
TPSA (A2) 130.28
Number of rings 1
Number of atoms 22
   Chiral atoms 5
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 22
   Single bonds 21
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 150.75
ASA (A2) 340.63
VSA (A2) 185.986
Density 1.28782
Diameter 6
Dipole (debye) 0
Globularity 0.311074
Potential energy (kcal/mol) 45.0903
   angle bend energy 11.6407
   electrostatic energy -0.792826
   non-bond energy 12.4816
   out-of-plane energy 0.00450408
   solvation energy -128.296
   bond stretch-bend energy -0.280705
   torsion energy 11.6864
   Van del Waals energy 13.2744

Three-dimensionalizing operation

converted by CORINA
confirmed by canonical SMILES
status Undefined chiral atoms