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3DMET: B01255
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| Entry |
B01255 |
| Name |
Retinol; all-trans-Retinol; Vitamin A; Vitamin A1 |
| Formula |
C20H30O |
| Weight |
286.23 |
| Canonical SMILES |
C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C |
| InChI |
1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ |
| CASRN® |
68-26-8 |
| COMPOUND |
C00473 |
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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 |
286.459
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| LogP(o/w) |
4.43
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| SlogP |
5.5103
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| LogS |
-7.39905
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| SMR |
9.32118
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| TPSA (A2) |
20.23
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| Number of rings |
1
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| Number of atoms |
51
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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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 |
21
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| Number of bonds |
51
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| Single bonds |
46
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| Rotatable single bonds |
5
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| Double bonds |
5
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
339.75
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| ASA (A2) |
623.087
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| VSA (A2) |
383.073
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| Density |
0.843146
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| Diameter |
13
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| Dipole (debye) |
0
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| Globularity |
0.0669812
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| Potential energy (kcal/mol) |
50.6189
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| angle bend energy |
5.61262
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| electrostatic energy |
-3.80853
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| non-bond energy |
37.0902
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| out-of-plane energy |
0.00417719
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| solvation energy |
-4.34579
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| bond stretch-bend energy |
0.148471
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| torsion energy |
-2.38056
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| Van del Waals energy |
40.8987
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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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