| Properties | Image |
|---|
| MNX_ID | MNXM744970 |
 |
| reference | biggM:tyrvalmet |
| formula | C19H29N3O5S |
| global charge | 0 |
| mol weight | 411.524 |
| InChIKey | SMUWZUSWMWVOSL-OAGGEKHMSA-N |
| InChI | InChI=1S/C19H29N3O5S/c1-11(2)16(18(25)21-15(19(26)27)8-9-28-3)22-17(24)14(20)10-12-4-6-13(23)7-5-12/h4-7,11,14-16,23H,8-10,20H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16+/m1/s1 |
| SMILES | CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(C)C)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H29N3O5S/c1-11(2)16(18(25)21-15(19(26)27)8-9-28-3)22-17(24)14(20)10-12-4-6-13(23)7-5-12/h4-7,11,14-16,23H,8-10,20H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[C@@H:16]([C:18](=[N:21][C@H:15]([CH2:8][CH2:9][S:28][CH3:3])[C:19](=[O:26])[OH:27])[OH:25])[N:22]=[C:17]([C@@H:14]([CH2:10][C:12]1=[CH:5][CH:7]=[C:13]([OH:23])[CH:6]=[CH:4]1)[NH2:20])[OH:24] |
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