| Properties | Image |
|---|
| MNX_ID | MNXM1189937 |
 |
| reference | envipathM:...57c49759b452 |
| formula | C22H31O9S |
| global charge | -3 |
| mol weight | 471.548 |
| InChIKey | YJPLZHQIWIHDOA-UHFFFAOYSA-K |
| InChI | InChI=1S/C22H34O9S/c1-2-16(17-9-11-18(12-10-17)32(29,30)31)8-6-4-3-5-7-13-22(28,15-23)19(21(26)27)14-20(24)25/h9-12,16,19,23,28H,2-8,13-15H2,1H3,(H,24,25)(H,26,27)(H,29,30,31)/p-3 |
| SMILES | CCC(CCCCCCCC(O)(CO)C(CC(=O)[O-])C(=O)[O-])C1=CC=C(S(=O)(=O)[O-])C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C22H34O9S/c1-2-16(17-9-11-18(12-10-17)32(29,30)31)8-6-4-3-5-7-13-22(28,15-23)19(21(26)27)14-20(24)25/h9-12,16,19,23,28H,2-8,13-15H2,1H3,(H,24,25)(H,26,27)(H,29,30,31)/t16?,19?,22? |
 |
| SMILES (mnx) | [CH3:1][CH2:2][CH:16]([CH2:8][CH2:6][CH2:4][CH2:3][CH2:5][CH2:7][CH2:13][C:22]([CH2:15][OH:23])([CH:19]([CH2:14][C:20](=[O:24])[OH:25])[C:21](=[O:26])[OH:27])[OH:28])[C:17]1=[CH:10][CH:12]=[C:18]([S:32]([OH:29])(=[O:30])=[O:31])[CH:11]=[CH:9]1 |
|