| Properties | Image |
|---|
| MNX_ID | MNXM1123773 |
 |
| reference | chebi:161175 |
| formula | C19H27N3O7S |
| global charge | 0 |
| mol weight | 441.506 |
| InChIKey | XTSBLBXAUIBMLW-KKUMJFAQSA-N |
| InChI | InChI=1S/C19H27N3O7S/c1-30-9-8-13(20)17(26)22-15(10-11-2-4-12(23)5-3-11)18(27)21-14(19(28)29)6-7-16(24)25/h2-5,13-15,23H,6-10,20H2,1H3,(H,21,27)(H,22,26)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H27N3O7S/c1-30-9-8-13(20)17(26)22-15(10-11-2-4-12(23)5-3-11)18(27)21-14(19(28)29)6-7-16(24)25/h2-5,13-15,23H,6-10,20H2,1H3,(H,21,27)(H,22,26)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:30][CH2:9][CH2:8][C@@H:13]([C:17](=[N:22][C@@H:15]([CH2:10][C:11]1=[CH:3][CH:5]=[C:12]([OH:23])[CH:4]=[CH:2]1)[C:18](=[N:21][C@@H:14]([CH2:6][CH2:7][C:16](=[O:24])[OH:25])[C:19](=[O:28])[OH:29])[OH:27])[OH:26])[NH2:20] |
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