3DMET: B04663

Universal description

 
Entry B04663
Name Laricitrin; 3'-O-Methylmyricetin
Formula C16H12O8
Weight 332.053
Canonical SMILES OC[C@@]1(O)OC[C@@H](O)[C@@H]1O
InChI 1/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5-/m1/s1
COMPOUND C12633
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 150.13
LogP(o/w) -1.877
SlogP -2.5807
LogS 0.87218
SMR 3.00012
TPSA (A2) 90.15
Number of rings 1
Number of atoms 20
   Chiral atoms 3
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 20
   Single bonds 20
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 126.875
ASA (A2) 305.173
VSA (A2) 159.693
Density 1.18329
Diameter 5
Dipole (debye) 0
Globularity 0.22471
Potential energy (kcal/mol) 54.7363
   angle bend energy 8.97055
   electrostatic energy 17.2551
   non-bond energy 24.0901
   out-of-plane energy 0
   solvation energy -14.2479
   bond stretch-bend energy 0.50939
   torsion energy 17.3706
   Van del Waals energy 6.83507

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry