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3DMET: B04969 |
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Universal description |
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| Entry | B04969 |
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| Name | MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol; Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L- lysyl-D-alanyl-D-alanine |
| Formula | C86H143N7O21P2 |
| Weight | 1671.9812 |
| Canonical SMILES | C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]1NC(=O)C)C(=O)O)C(=O)O |
| InChI | 1/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36+,61-38+,62-40+,63-42+,64-44+,65-46+,66-48+,67-53+/t68-,69+,70-,71?,73+,74-,75-,77-,78-,79-,86?/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:C04851. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 1673.065966 |
| LogP(o/w) | 3.43 |
| SlogP | 12.2464 |
| LogS | -21.6374 |
| SMR | 45.35204 |
| TPSA (A2) | 436.43 |
| Number of rings | 1 |
| Number of atoms | 259 |
| Chiral atoms | 13 |
| H-bond acceptor | 21 |
| H-bond donor | 17 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 116 |
| Number of bonds | 259 |
| Single bonds | 240 |
| Rotatable single bonds | 59 |
| Double bonds | 19 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 1701.875 |
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| ASA (A2) | 2822.446909 |
| VSA (A2) | 1955.338444 |
| Density | 0.9830721809 |
| Diameter | 72 |
| Dipole (debye) | 3.219980537 |
| Globularity | 0.01675031739 |
| Potential energy (kcal/mol) | 44.84105315 |
| angle bend energy | 58.24642539 |
| electrostatic energy | -125.2543217 |
| non-bond energy | 31.05449791 |
| out-of-plane energy | 0.3446491311 |
| solvation energy | 6.610661755 |
| bond stretch-bend energy | -0.6312200852 |
| torsion energy | -67.02668885 |
| Van del Waals energy | 156.3088197 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |