| Properties | Image |
|---|
| MNX_ID | MNXM1127881 |
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| reference | chebi:165918 |
| formula | C22H25N3O7 |
| global charge | 0 |
| mol weight | 443.456 |
| InChIKey | LMKKMCGTDANZTR-BZSNNMDCSA-N |
| InChI | InChI=1S/C22H25N3O7/c23-16(10-14-6-8-15(26)9-7-14)20(29)24-17(11-13-4-2-1-3-5-13)21(30)25-18(22(31)32)12-19(27)28/h1-9,16-18,26H,10-12,23H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)/t16-,17-,18-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H25N3O7/c23-16(10-14-6-8-15(26)9-7-14)20(29)24-17(11-13-4-2-1-3-5-13)21(30)25-18(22(31)32)12-19(27)28/h1-9,16-18,26H,10-12,23H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)/t16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:13]([CH2:11][C@@H:17]([C:21](=[N:25][C@@H:18]([CH2:12][C:19](=[O:27])[OH:28])[C:22](=[O:31])[OH:32])[OH:30])[N:24]=[C:20]([C@H:16]([CH2:10][C:14]2=[CH:7][CH:9]=[C:15]([OH:26])[CH:8]=[CH:6]2)[NH2:23])[OH:29])[CH:5]=[CH:3]1 |
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