| Properties | Image |
|---|
| MNX_ID | MNXM106076 |
 |
| reference | chebi:69127 |
| formula | C22H33NO7S |
| global charge | 0 |
| mol weight | 455.573 |
| InChIKey | JIGPCDTWTJZFFF-HKBWBMOLSA-N |
| InChI | InChI=1S/C22H33NO7S/c1-13-3-6-15-10-16(11-22(28,30-15)19-12-31-21(27)23-19)29-20(26)9-14(2)5-8-18(25)17(24)7-4-13/h4,7,9,13,15-19,24-25,28H,3,5-6,8,10-12H2,1-2H3,(H,23,27)/b7-4-,14-9-/t13-,15+,16+,17-,18-,19-,22+/m0/s1 |
| SMILES | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\[C@H](O)[C@@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 |
MNX internals
| InChI (mnx) | InChI=1/C22H33NO7S/c1-13-3-6-15-10-16(11-22(28,30-15)19-12-31-21(27)23-19)29-20(26)9-14(2)5-8-18(25)17(24)7-4-13/h4,7,9,13,15-19,24-25,28H,3,5-6,8,10-12H2,1-2H3,(H,23,27)/b7-4-,14-9-/t13-,15+,16+,17-,18-,19-,22+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:13]1[CH2:3][CH2:6][C@@H:15]2[CH2:10][C@H:16]([CH2:11][C@@:22]([C@@H:19]3[CH2:12][S:31][C:21]([OH:27])=[N:23]3)([OH:28])[O:30]2)[O:29][C:20](=[O:26])/[CH:9]=[C:14](/[CH3:2])[CH2:5][CH2:8][C@H:18]([OH:25])[C@@H:17]([OH:24])/[CH:7]=[CH:4]\1 |
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