| Properties | Image |
|---|
| MNX_ID | MNXM161656 |
 |
| reference | keggD:D02023 |
| formula | C21H25NO7S2 |
| global charge | 0 |
| mol weight | 467.565 |
| InChIKey | WQOYJMWVNIGIQR-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H17NS2.C6H8O7/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-7,9-10H,2,5,8,11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| SMILES | CN1CCCC(=C(C2=CC=CS2)C2=CC=CS2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C15H17NS2.C6H8O7/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-7,9-10H,2,5,8,11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
 |
| SMILES (mnx) | [CH2:19]([C:21](=[O:25])[OH:26])[C:24]([CH2:20][C:22](=[O:27])[OH:28])([C:23](=[O:29])[OH:30])[OH:31].[CH3:1][N:16]1[CH2:8][CH2:2][CH2:5][C:12](=[C:15]([C:13]2=[CH:6][CH:3]=[CH:9][S:17]2)[C:14]2=[CH:7][CH:4]=[CH:10][S:18]2)[CH2:11]1 |
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