| Properties | Image |
|---|
| MNX_ID | MNXM1127874 |
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| reference | chebi:165911 |
| formula | C18H27N3O6S |
| global charge | 0 |
| mol weight | 413.496 |
| InChIKey | AVFGBGGRZOKSFS-KJEVXHAQSA-N |
| InChI | InChI=1S/C18H27N3O6S/c1-10(22)15(18(26)27)21-17(25)14(7-8-28-2)20-16(24)13(19)9-11-3-5-12(23)6-4-11/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](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C18H27N3O6S/c1-10(22)15(18(26)27)21-17(25)14(7-8-28-2)20-16(24)13(19)9-11-3-5-12(23)6-4-11/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:18](=[O:26])[OH:27])[N:21]=[C:17]([C@H:14]([CH2:7][CH2:8][S:28][CH3:2])[N:20]=[C:16]([C@H:13]([CH2:9][C:11]1=[CH:4][CH:6]=[C:12]([OH:23])[CH:5]=[CH:3]1)[NH2:19])[OH:24])[OH:25])[OH:22] |
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