| Properties | Image |
|---|
| MNX_ID | MNXM14481 |
 |
| reference | metacycM:CPD-11402 |
| formula | C21H19I3NO10 |
| global charge | -1 |
| mol weight | 826.092 |
| InChIKey | LQMBVWCQWFEPFK-DKBYMCRTSA-M |
| InChI | InChI=1S/C21H20I3NO10/c22-9-6-8(1-2-13(9)26)33-17-10(23)3-7(4-11(17)24)5-12(25)20(32)35-21-16(29)14(27)15(28)18(34-21)19(30)31/h1-4,6,12,14-16,18,21,26-29H,5,25H2,(H,30,31)/p-1/t12-,14-,15-,16+,18-,21-/m0/s1 |
| SMILES | N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C21H20I3NO10/c22-9-6-8(1-2-13(9)26)33-17-10(23)3-7(4-11(17)24)5-12(25)20(32)35-21-16(29)14(27)15(28)18(34-21)19(30)31/h1-4,6,12,14-16,18,21,26-29H,5,25H2,(H,30,31)/t12-,14-,15-,16+,18-,21-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:13]([OH:26])=[C:9]([I:22])[CH:6]=[C:8]1[O:33][C:17]1=[C:10]([I:23])[CH:3]=[C:7]([CH2:5][C@@H:12]([C:20](=[O:32])[O:35][C@H:21]2[C@H:16]([OH:29])[C@@H:14]([OH:27])[C@H:15]([OH:28])[C@@H:18]([C:19](=[O:30])[OH:31])[O:34]2)[NH2:25])[CH:4]=[C:11]1[I:24] |
|