| Properties | Image |
|---|
| MNX_ID | MNXM14795 |
 |
| reference | metacycM:CPD-12422 |
| formula | C22H30NO14S2 |
| global charge | -1 |
| mol weight | 596.609 |
| InChIKey | QLYVNSUTQJZDJB-YFERVVOTSA-M |
| InChI | InChI=1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/p-1/b7-6+,23-16-/t15-,19-,20+,21-,22+/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)OCCCC/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/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/b7-6+,23-16-/t15-,19-,20+,21-,22+/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:33][C:13]1=[C:18]([OH:26])[C:14]([O:34][CH3:2])=[CH:10][C:12](/[CH:6]=[CH:7]/[C:17](=[O:25])[O:35][CH2:8][CH2:4][CH2:3][CH2:5]/[C:16](=[N:23]/[O:37][S:39]([OH:30])(=[O:31])=[O:32])[S:38][C@H:22]2[C@H:21]([OH:29])[C@@H:20]([OH:28])[C@H:19]([OH:27])[C@@H:15]([CH2:11][OH:24])[O:36]2)=[CH:9]1 |
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