| Properties | Image |
|---|
| MNX_ID | MNXM49010 |
 |
| reference | keggD:D03681 |
| formula | C21H22N2O8 |
| global charge | 0 |
| mol weight | 430.413 |
| InChIKey | JCSGAUKCDAVARS-SOUFLCLCSA-N |
| InChI | InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1 |
| SMILES | CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@H](O)[C@H]3C[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][N:23]([CH3:2])[C@H:14]1[C@@H:9]2[CH2:6][C@H:8]3[C:12](=[C:18]([OH:28])[C@:21]2([OH:31])[C:19](=[O:29])[C:13]([C:20](=[NH:22])[OH:30])=[C:17]1[OH:27])[C:16](=[O:26])[C:11]1=[C:7]([CH:4]=[CH:3][CH:5]=[C:10]1[OH:24])[C@H:15]3[OH:25] |
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