| 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 |
|
| 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
|
|
