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3DMET: B05394
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| Entry |
B05394 |
| Name |
D-Psicose; D-ribo-2-Hexulose; D-ribo-2-Ketohexulose; D-erythro-Hexulose; D-Pseudofructose; D-Allulose; D-Altrulose |
| Formula |
C6H12O6 |
| Weight |
180.063 |
| Canonical SMILES |
CC1(C)[C@@H]2C[C@H]1C(=C)C(=O)C2 |
| InChI |
1/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1 |
| CASRN® |
551-68-8 |
| COMPOUND |
C06468 |
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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 |
0
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| Weight |
150.221
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| LogP(o/w) |
1.682
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| SlogP |
2.1777
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| LogS |
-2.501
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| SMR |
4.4142
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| TPSA (A2) |
17.07
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| Number of rings |
2
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| Number of atoms |
25
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| Chiral atoms |
2
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| H-bond acceptor |
1
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
11
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| Number of bonds |
26
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| Single bonds |
24
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| Rotatable single bonds |
0
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
165.625
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| ASA (A2) |
341.126
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| VSA (A2) |
187.194
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| Density |
0.906995
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.479517
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| Potential energy (kcal/mol) |
38.0593
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| angle bend energy |
7.20031
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| electrostatic energy |
3.06583
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| non-bond energy |
23.7552
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| out-of-plane energy |
0.00127887
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| solvation energy |
-4.99293
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| bond stretch-bend energy |
-1.89548
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| torsion energy |
4.18352
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| Van del Waals energy |
20.6894
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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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