| Properties | Image |
|---|
| MNX_ID | MNXM1123621 |
 |
| reference | chebi:161023 |
| formula | C22H25N3O8 |
| global charge | 0 |
| mol weight | 459.455 |
| InChIKey | ALMIMUZAWTUNIO-BZSNNMDCSA-N |
| InChI | InChI=1S/C22H25N3O8/c23-16(11-19(28)29)20(30)24-17(9-12-1-5-14(26)6-2-12)21(31)25-18(22(32)33)10-13-3-7-15(27)8-4-13/h1-8,16-18,26-27H,9-11,23H2,(H,24,30)(H,25,31)(H,28,29)(H,32,33)/t16-,17-,18-/m0/s1 |
| SMILES | N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H25N3O8/c23-16(11-19(28)29)20(30)24-17(9-12-1-5-14(26)6-2-12)21(31)25-18(22(32)33)10-13-3-7-15(27)8-4-13/h1-8,16-18,26-27H,9-11,23H2,(H,24,30)(H,25,31)(H,28,29)(H,32,33)/t16-,17-,18-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:14]([OH:26])=[CH:6][CH:2]=[C:12]1[CH2:9][C@@H:17]([C:21](=[N:25][C@@H:18]([CH2:10][C:13]1=[CH:4][CH:8]=[C:15]([OH:27])[CH:7]=[CH:3]1)[C:22](=[O:32])[OH:33])[OH:31])[N:24]=[C:20]([C@H:16]([CH2:11][C:19](=[O:28])[OH:29])[NH2:23])[OH:30] |
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