| Properties | Image |
|---|
| MNX_ID | MNXM744958 |
 |
| reference | biggM:tyralaphe |
| formula | C21H25N3O5 |
| global charge | 0 |
| mol weight | 399.447 |
| InChIKey | XGEUYEOEZYFHRL-MORSLUCNSA-N |
| InChI | InChI=1S/C21H25N3O5/c1-13(23-20(27)17(22)11-15-7-9-16(25)10-8-15)19(26)24-18(21(28)29)12-14-5-3-2-4-6-14/h2-10,13,17-18,25H,11-12,22H2,1H3,(H,23,27)(H,24,26)(H,28,29)/t13-,17+,18+/m0/s1 |
| SMILES | C[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H25N3O5/c1-13(23-20(27)17(22)11-15-7-9-16(25)10-8-15)19(26)24-18(21(28)29)12-14-5-3-2-4-6-14/h2-10,13,17-18,25H,11-12,22H2,1H3,(H,23,27)(H,24,26)(H,28,29)/t13-,17+,18+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:13]([C:19](=[N:24][C@H:18]([CH2:12][C:14]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)[C:21](=[O:28])[OH:29])[OH:26])[N:23]=[C:20]([C@@H:17]([CH2:11][C:15]1=[CH:8][CH:10]=[C:16]([OH:25])[CH:9]=[CH:7]1)[NH2:22])[OH:27] |
|