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3DMET: B05151 |
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Universal description |
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| Entry | B05151 |
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| Name | L-erythro-3-Methylmalyl-CoA |
| Formula | C26H42N7O20P3S |
| Weight | 897.1418 |
| Canonical SMILES | C[C@H]([C@H](O)C(=O)O)C(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23 |
| InChI | 1/C26H44N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-14,16-19,23,28,34-37H,4-9H2,1-3H3,(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13-,14?,16+,17-,18-,19?,23-/m1/s1 |
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2D and 3D structures/descriptors |
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| 2D Structure of KEGG |
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 Link to COMPOUND:C06027. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 899.6549881 |
| LogP(o/w) | -5.42894 |
| SlogP | -5.577 |
| LogS | -2.14902 |
| SMR | 18.8957 |
| TPSA (A2) | 424.32 |
| Number of rings | 3 |
| Number of atoms | 101 |
| Chiral atoms | 10 |
| H-bond acceptor | 23 |
| H-bond donor | 16 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 9 |
| Heavy atoms | 57 |
| Number of bonds | 103 |
| Single bonds | 90 |
| Rotatable single bonds | 23 |
| Double bonds | 3 |
| Triple bonds | 0 |
| Aromatic bonds | 10 |
| Volume (A3) | 704 |
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| ASA (A2) | 1249.953948 |
| VSA (A2) | 819.3370276 |
| Density | 1.277919018 |
| Diameter | 30 |
| Dipole (debye) | 3.145076713 |
| Globularity | 0.01338364435 |
| Potential energy (kcal/mol) | -159.4522211 |
| angle bend energy | 36.77792964 |
| electrostatic energy | -225.3190548 |
| non-bond energy | -160.6162897 |
| out-of-plane energy | 0.2223019117 |
| solvation energy | 46.75702281 |
| bond stretch-bend energy | -1.08597287 |
| torsion energy | -45.713836 |
| Van del Waals energy | 64.70276507 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |