3DMET: B00061

Universal description

 
Entry B00061
Name arachidonate; arachidonic acid; (5Z,8Z,11Z,14Z)-icosatetraenoic acid; cis-5,8,11,14-eicosatetraenoic acid
Formula C20H32O2
Weight 304.471
Canonical SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI 1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
KEGG C00219
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 304.474
LogP(o/w) 5.18
SlogP 6.2167
LogS -7.36412
SMR 9.60398
TPSA (A2) 37.3
Number of rings 0
Number of atoms 54
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 22
Number of bonds 53
   Single bonds 48
   Rotatable single bonds 14
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 327.125
ASA (A2) 567.785
VSA (A2) 345.44
Density 0.930757
Diameter 20
Dipole (debye) 0.762397
Globularity 0.0269796
Potential energy (kcal/mol) 3354.28
   angle bend energy 1859.88
   electrostatic energy -14.1183
   non-bond energy 734.059
   out-of-plane energy 0.237365
   solvation energy -5.34162
   bond stretch-bend energy 18.842
   torsion energy -2.6148
   Van del Waals energy 748.177