| Entry |
B01223 |
| Name |
Geranylgeranyl diphosphate; Geranylgeranyl pyrophosphate; all-trans-Geranylgeranyl diphosphate; all-trans-Geranylgeranyl pyrophosphate |
| Formula |
C20H36O7P2 |
| Weight |
450.194 |
| Canonical SMILES |
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO[P@](=O)([OH-])OP(=O)([OH-])[OH-])/C)/C)/C)C |
| InChI |
1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15,21-22,24H,6-8,10,12,14,16H2,1-5H3/q-3/b18-11+,19-13+,20-15+ |
| CASRN® |
6699-20-3 |
| COMPOUND |
C00353 |
|
| Formal charge |
-3
|
| Weight |
447.425
|
| LogP(o/w) |
1.083
|
| SlogP |
2.322
|
| LogS |
-5.89633
|
| SMR |
10.9281
|
| TPSA (A2) |
103.81
|
| Number of rings |
0
|
| Number of atoms |
62
|
| Chiral atoms |
1
|
| H-bond acceptor |
1
|
| H-bond donor |
0
|
| Acidic atoms |
5
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
29
|
| Number of bonds |
61
|
| Single bonds |
57
|
| Rotatable single bonds |
14
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
440.625
|
| ASA (A2) |
840.433
|
| VSA (A2) |
521.445
|
| Density |
1.0223
|
| Diameter |
20
|
| Dipole (debye) |
0
|
| Globularity |
0.0587386
|
| Potential energy (kcal/mol) |
-140.651
|
| angle bend energy |
46.0964
|
| electrostatic energy |
-228.043
|
| non-bond energy |
-196.429
|
| out-of-plane energy |
0.00073291
|
| solvation energy |
-630.938
|
| bond stretch-bend energy |
-3.66034
|
| torsion energy |
-5.98494
|
| Van del Waals energy |
31.6146
|
|
