| Properties | Image |
|---|
| MNX_ID | MNXM14637 |
 |
| reference | metacycM:CPD-12417 |
| formula | C21H28NO14S2 |
| global charge | -1 |
| mol weight | 582.582 |
| InChIKey | ZXNGTIMPVQJBQY-LUPOLDEESA-M |
| InChI | InChI=1S/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/p-1/b6-5+,22-15-/t14-,18-,19+,20-,21+/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)OCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/b6-5+,22-15-/t14-,18-,19+,20-,21+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:32][C:12]1=[C:17]([OH:25])[C:13]([O:33][CH3:2])=[CH:9][C:11](/[CH:5]=[CH:6]/[C:16](=[O:24])[O:34][CH2:7][CH2:3][CH2:4]/[C:15](=[N:22]/[O:36][S:38]([OH:29])(=[O:30])=[O:31])[S:37][C@H:21]2[C@H:20]([OH:28])[C@@H:19]([OH:27])[C@H:18]([OH:26])[C@@H:14]([CH2:10][OH:23])[O:35]2)=[CH:8]1 |
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