| Properties | Image |
|---|
| MNX_ID | MNXM1124096 |
 |
| reference | chebi:161498 |
| formula | C19H27N3O6S |
| global charge | 0 |
| mol weight | 425.507 |
| InChIKey | XXAOSEUPEMQJOF-KKUMJFAQSA-N |
| InChI | InChI=1S/C19H27N3O6S/c1-29-10-9-15(19(27)28)22-18(26)14(7-8-16(23)24)21-17(25)13(20)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11,20H2,1H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H27N3O6S/c1-29-10-9-15(19(27)28)22-18(26)14(7-8-16(23)24)21-17(25)13(20)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11,20H2,1H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:29][CH2:10][CH2:9][C@@H:15]([C:19](=[O:27])[OH:28])[N:22]=[C:18]([C@H:14]([CH2:7][CH2:8][C:16](=[O:23])[OH:24])[N:21]=[C:17]([C@H:13]([CH2:11][C:12]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)[NH2:20])[OH:25])[OH:26] |
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