| Properties | Image |
|---|
| MNX_ID | MNXM744917 |
 |
| reference | biggM:thrtyrmet |
| formula | C18H27N3O6S |
| global charge | 0 |
| mol weight | 413.496 |
| InChIKey | VMSSYINFMOFLJM-QPKOPYBWSA-N |
| InChI | InChI=1S/C18H27N3O6S/c1-10(22)15(19)17(25)21-14(9-11-3-5-12(23)6-4-11)16(24)20-13(18(26)27)7-8-28-2/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)/t10-,13-,14+,15-/m1/s1 |
| SMILES | CSCC[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](N)[C@@H](C)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H27N3O6S/c1-10(22)15(19)17(25)21-14(9-11-3-5-12(23)6-4-11)16(24)20-13(18(26)27)7-8-28-2/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)/t10-,13-,14+,15-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:10]([C@H:15]([C:17](=[N:21][C@@H:14]([CH2:9][C:11]1=[CH:4][CH:6]=[C:12]([OH:23])[CH:5]=[CH:3]1)[C:16](=[N:20][C@H:13]([CH2:7][CH2:8][S:28][CH3:2])[C:18](=[O:26])[OH:27])[OH:24])[OH:25])[NH2:19])[OH:22] |
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