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3DMET: B01187
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| Entry |
B01187 |
| Name |
D-Ribulose 5-phosphate |
| Formula |
C5H11O8P |
| Weight |
230.019 |
| Canonical SMILES |
OCC(=O)[C@H](O)[C@H](O)COP(=O)([OH-])[OH-] |
| InChI |
1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-11H,1-2H2/q-2/t4-,5+/m1/s1 |
| CASRN® |
551-85-9 |
| COMPOUND |
C00199 |
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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 |
-2
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| Weight |
228.093
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| LogP(o/w) |
-3.676
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| SlogP |
-4.9553
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| LogS |
0.95765
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| SMR |
3.69784
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| TPSA (A2) |
138.2
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| Number of rings |
0
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| Number of atoms |
23
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
3
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| Acidic atoms |
3
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
14
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| Number of bonds |
22
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| Single bonds |
21
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| Rotatable single bonds |
6
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
171.875
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| ASA (A2) |
405.849
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| VSA (A2) |
220.869
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| Density |
1.33882
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| Diameter |
8
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| Dipole (debye) |
0
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| Globularity |
0.055868
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| Potential energy (kcal/mol) |
-111.446
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| angle bend energy |
24.7354
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| electrostatic energy |
-159.934
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| non-bond energy |
-153.276
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| out-of-plane energy |
0.0017286
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| solvation energy |
-337.763
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| bond stretch-bend energy |
-1.72146
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| torsion energy |
8.0837
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| Van del Waals energy |
6.65834
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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 |
Completely same chiraliry
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