3DMET: B01255

Universal description

 
Entry B01255
Name Retinol; all-trans-Retinol; Vitamin A; Vitamin A1
Formula C20H30O
Weight 286.23
Canonical SMILES C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
InChI 1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
CASRN® 68-26-8
COMPOUND C00473
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 286.459
LogP(o/w) 4.43
SlogP 5.5103
LogS -7.39905
SMR 9.32118
TPSA (A2) 20.23
Number of rings 1
Number of atoms 51
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 21
Number of bonds 51
   Single bonds 46
   Rotatable single bonds 5
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 339.75
ASA (A2) 623.087
VSA (A2) 383.073
Density 0.843146
Diameter 13
Dipole (debye) 0
Globularity 0.0669812
Potential energy (kcal/mol) 50.6189
   angle bend energy 5.61262
   electrostatic energy -3.80853
   non-bond energy 37.0902
   out-of-plane energy 0.00417719
   solvation energy -4.34579
   bond stretch-bend energy 0.148471
   torsion energy -2.38056
   Van del Waals energy 40.8987

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry