| Properties | Image |
|---|
| MNX_ID | MNXM65411 |
 |
| reference | metacycM:OH-CROTONYL-COA |
| formula | C25H36N7O18P3S |
| global charge | -4 |
| mol weight | 847.583 |
| InChIKey | FQFRDDVZPBFYST-GLTODZKNSA-J |
| InChI | InChI=1S/C25H40N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h3-4,12-14,18-20,24,33,36-37H,5-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/b4-3+/t14-,18-,19-,20+,24-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CO |
MNX internals
| InChI (mnx) | InChI=1/C25H40N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h3-4,12-14,18-20,24,33,36-37H,5-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/b4-3+/t14-,18-,19-,20+,24-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:25]([CH3:2])([CH2:11][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:10][C@@H:14]1[C@@H:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:36])[C@H:24]([N:32]2[CH:13]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:12][N:30]=[C:22]32)[O:48]1)[C@H:20]([C:23](=[N:28][CH2:6][CH2:5][C:15](=[N:27][CH2:7][CH2:9][S:54][C:16](/[CH:4]=[CH:3]/[CH2:8][OH:33])=[O:35])[OH:34])[OH:38])[OH:37] |
|