3DMET: B00061

Universal description

 
Entry B00061
Name (5Z,8Z,11Z,14Z)-Icosatetraenoic acid; Arachidonate; Arachidonic acid; cis-5,8,11,14-Eicosatetraenoic acid
Formula C20H32O2
Weight 304.24
Canonical SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[OH-]
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/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-19H2,1H3/q-1/b7-6-,10-9-,13-12-,16-15-
CASRN® 506-32-1
COMPOUND C00219
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 303.466
LogP(o/w) 5.301
SlogP 4.882
LogS -7.62457
SMR 9.3411
TPSA (A2) 40.13
Number of rings 0
Number of atoms 53
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 22
Number of bonds 52
   Single bonds 47
   Rotatable single bonds 14
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 359.875
ASA (A2) 697.454
VSA (A2) 421.655
Density 0.846055
Diameter 20
Dipole (debye) 0
Globularity 0.0270911
Potential energy (kcal/mol) 7.9958
   angle bend energy 10.2385
   electrostatic energy -28.6073
   non-bond energy -3.7506
   out-of-plane energy 0
   solvation energy -109.109
   bond stretch-bend energy -2.16268
   torsion energy -8.15999
   Van del Waals energy 24.8567

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry