| Properties | Image |
|---|
| MNX_ID | MNXM1132252 |
 |
| reference | metacycM:CPD-22838 |
| formula | C20H38N3O8S |
| global charge | 1 |
| mol weight | 480.604 |
| InChIKey | IEWDGLIUUMPYFI-VITPSFTASA-O |
| InChI | InChI=1S/C20H37N3O8S/c1-4-5-10-6-12(23(3)7-10)18(28)22-13(9(2)24)17-15(26)14(25)16(27)20(31-17)32-8-11(21)19(29)30/h9-17,20,24-27H,4-8,21H2,1-3H3,(H,22,28)(H,29,30)/p+1/t9-,10-,11+,12+,13-,14+,15-,16-,17-,20-/m1/s1 |
| SMILES | CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)[NH+](C)C1 |
MNX internals
| InChI (mnx) | InChI=1/C20H37N3O8S/c1-4-5-10-6-12(23(3)7-10)18(28)22-13(9(2)24)17-15(26)14(25)16(27)20(31-17)32-8-11(21)19(29)30/h9-17,20,24-27H,4-8,21H2,1-3H3,(H,22,28)(H,29,30)/t9-,10-,11+,12+,13-,14+,15-,16-,17-,20-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][C@@H:10]1[CH2:6][C@@H:12]([C:18](=[N:22][C@H:13]([C@@H:9]([CH3:2])[OH:24])[C@@H:17]2[C@H:15]([OH:26])[C@H:14]([OH:25])[C@@H:16]([OH:27])[C@@H:20]([S:32][CH2:8][C@@H:11]([C:19](=[O:29])[OH:30])[NH2:21])[O:31]2)[OH:28])[N:23]([CH3:3])[CH2:7]1 |
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