| Properties | Image |
|---|
| MNX_ID | MNXM161315 |
 |
| reference | chebi:9317 |
| formula | C28H38N2O9S |
| global charge | 0 |
| mol weight | 578.684 |
| InChIKey | OJCZPLDERGDQRJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C22H30N2O2S.C6H8O7/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| SMILES | CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H30N2O2S.C6H8O7/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
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| SMILES (mnx) | [CH2:28]([C:30](=[O:34])[OH:35])[C:33]([CH2:29][C:31](=[O:36])[OH:37])([C:32](=[O:38])[OH:39])[OH:40].[CH3:1][CH2:3][C:21]([N:24]([C:19]1=[CH:8][CH:5]=[CH:4][CH:6]=[CH:9]1)[C:22]1([CH2:18][O:26][CH3:2])[CH2:12][CH2:15][N:23]([CH2:14][CH2:11][C:20]2=[CH:10][CH:7]=[CH:17][S:27]2)[CH2:16][CH2:13]1)=[O:25] |
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