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3DMET: B04846
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| Entry |
B04846 |
| Name |
D-Fructose 1,6-bisphosphate |
| Formula |
C6H14O12P2 |
| Weight |
339.996 |
| Canonical SMILES |
O[C@H]1[C@H](O)[C@@](O)(COP(=O)([OH-])[OH-])O[C@@H]1CO[P@](=O)([O-])[OH-] |
| InChI |
1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-10,13-14H,1-2H2,(H,11,12)/q-3/p-1/t3-,4-,5+,6-/m1/s1 |
| CASRN® |
488-69-7 |
| COMPOUND |
C00354 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
-4
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| Weight |
336.082
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| LogP(o/w) |
-4.424
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| SlogP |
-7.6542
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| LogS |
1.21348
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| SMR |
4.75804
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| TPSA (A2) |
190.8
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| Number of rings |
1
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| Number of atoms |
30
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| Chiral atoms |
4
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| H-bond acceptor |
6
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| H-bond donor |
3
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| Acidic atoms |
6
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
20
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| Number of bonds |
30
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| Single bonds |
30
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| Rotatable single bonds |
6
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
220
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| ASA (A2) |
461.929
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| VSA (A2) |
265.911
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| Density |
1.53681
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| Diameter |
10
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| Dipole (debye) |
0
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| Globularity |
0.0731684
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| Potential energy (kcal/mol) |
-108.664
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| angle bend energy |
49.6558
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| electrostatic energy |
-310.282
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| non-bond energy |
-244.371
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| out-of-plane energy |
0
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| solvation energy |
-639.309
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| bond stretch-bend energy |
-4.57608
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| torsion energy |
26.7949
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| Van del Waals energy |
65.9109
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Undefined chiral atoms
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