| Properties | Image |
|---|
| MNX_ID | MNXM744655 |
 |
| reference | biggM:aspmetasp |
| formula | C13H19N3O8S |
| global charge | -2 |
| mol weight | 377.375 |
| InChIKey | WWOYXVBGHAHQBG-GJMOJQLCSA-L |
| InChI | InChI=1S/C13H21N3O8S/c1-25-3-2-7(15-11(21)6(14)4-9(17)18)12(22)16-8(13(23)24)5-10(19)20/h6-8H,2-5,14H2,1H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24)/p-2/t6-,7+,8-/m1/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C13H21N3O8S/c1-25-3-2-7(15-11(21)6(14)4-9(17)18)12(22)16-8(13(23)24)5-10(19)20/h6-8H,2-5,14H2,1H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24)/t6-,7+,8-/m1/s1 |
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| SMILES (mnx) | [CH3:1][S:25][CH2:3][CH2:2][C@@H:7]([C:12](=[N:16][C@H:8]([CH2:5][C:10](=[O:19])[OH:20])[C:13](=[O:23])[OH:24])[OH:22])[N:15]=[C:11]([C@@H:6]([CH2:4][C:9](=[O:17])[OH:18])[NH2:14])[OH:21] |
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