| Properties | Image |
|---|
| MNX_ID | MNXM1132243 |
 |
| reference | metacycM:CPD-22828 |
| formula | C24H37N2O9S |
| global charge | 1 |
| mol weight | 529.632 |
| InChIKey | VMSQKUCYEMOKMM-PBZRRIJCSA-O |
| InChI | InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/p+1/t13-,15+,17-,18+,19-,20-,21-,24-/m1/s1 |
| SMILES | CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCC[NH+]1C)[C@H]1O[C@H](SCCOC(=O)C2=C(O)C=CC=C2)[C@H](O)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13-,15+,17-,18+,19-,20-,21-,24-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:13]([C@H:17]([C@@H:21]1[C@H:19]([OH:29])[C@H:18]([OH:28])[C@@H:20]([OH:30])[C@@H:24]([S:36][CH2:12][CH2:11][O:34][C:23]([C:14]2=[CH:7][CH:4]=[CH:5][CH:9]=[C:16]2[OH:27])=[O:32])[O:35]1)[N:25]=[C:22]([C@@H:15]1[CH2:8][CH2:6][CH2:10][N:26]1[CH3:2])[OH:31])[O:33][CH3:3] |
|