| Properties | Image |
|---|
| MNX_ID | MNXM164351 |
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| reference | biggM:CE5025 |
| formula | C18H26N4O8S |
| global charge | 0 |
| mol weight | 458.493 |
| InChIKey | YTAAHCYRCMYQCJ-QWRGUYRKSA-N |
| InChI | InChI=1S/C18H26N4O8S/c19-4-3-9-5-12(23)16(27)13(6-9)31-8-11(17(28)21-7-15(25)26)22-14(24)2-1-10(20)18(29)30/h5-6,10-11,23,27H,1-4,7-8,19-20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/t10-,11-/m0/s1 |
| SMILES | NCCC1=CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)=C(O)C(O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C18H26N4O8S/c19-4-3-9-5-12(23)16(27)13(6-9)31-8-11(17(28)21-7-15(25)26)22-14(24)2-1-10(20)18(29)30/h5-6,10-11,23,27H,1-4,7-8,19-20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/t10-,11-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]([CH2:2][C:14](=[N:22][C@@H:11]([CH2:8][S:31][C:13]1=[CH:6][C:9]([CH2:3][CH2:4][NH2:19])=[CH:5][C:12]([OH:23])=[C:16]1[OH:27])[C:17](=[N:21][CH2:7][C:15](=[O:25])[OH:26])[OH:28])[OH:24])[C@@H:10]([C:18](=[O:29])[OH:30])[NH2:20] |
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