| Properties | Image |
|---|
| MNX_ID | MNXM104510 |
 |
| reference | chebi:70216 |
| formula | C20H21N3O9 |
| global charge | 0 |
| mol weight | 447.4 |
| InChIKey | JWECGEKFHGOJMI-XJFGBDJVSA-N |
| InChI | InChI=1S/C20H21N3O9/c1-6(25)11-13-10(16(27)14(22-11)19(21)30)7-3-2-4-8(12(7)23-13)31-20-18(29)17(28)15(26)9(5-24)32-20/h2-4,9,15,17-18,20,23-24,26-29H,5H2,1H3,(H2,21,30)/t9-,15-,17+,18-,20-/m1/s1 |
| SMILES | CC(=O)C1=C2NC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=CC=C3C2=C(O)C(C(N)=O)=N1 |
MNX internals
| InChI (mnx) | InChI=1/C20H21N3O9/c1-6(25)11-13-10(16(27)14(22-11)19(21)30)7-3-2-4-8(12(7)23-13)31-20-18(29)17(28)15(26)9(5-24)32-20/h2-4,9,15,17-18,20,23-24,26-29H,5H2,1H3,(H2,21,30)/t9-,15-,17+,18-,20-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:6]([C:11]1=[N:22][C:14]([C:19](=[NH:21])[OH:30])=[C:16]([OH:27])[C:10]2=[C:13]1[NH:23][C:12]1=[C:7]2[CH:3]=[CH:2][CH:4]=[C:8]1[O:31][C@H:20]1[C@H:18]([OH:29])[C@@H:17]([OH:28])[C@H:15]([OH:26])[C@@H:9]([CH2:5][OH:24])[O:32]1)=[O:25] |
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