| Properties | Image |
|---|
| MNX_ID | MNXM1124104 |
 |
| reference | chebi:161506 |
| formula | C18H25N3O7 |
| global charge | 0 |
| mol weight | 395.412 |
| InChIKey | BFYHIHGIHGROAT-HTUGSXCWSA-N |
| InChI | InChI=1S/C18H25N3O7/c1-10(22)15(18(27)28)21-17(26)13(7-8-14(23)24)20-16(25)12(19)9-11-5-3-2-4-6-11/h2-6,10,12-13,15,22H,7-9,19H2,1H3,(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t10-,12+,13+,15+/m1/s1 |
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H25N3O7/c1-10(22)15(18(27)28)21-17(26)13(7-8-14(23)24)20-16(25)12(19)9-11-5-3-2-4-6-11/h2-6,10,12-13,15,22H,7-9,19H2,1H3,(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t10-,12+,13+,15+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:10]([C@@H:15]([C:18](=[O:27])[OH:28])[N:21]=[C:17]([C@H:13]([CH2:7][CH2:8][C:14](=[O:23])[OH:24])[N:20]=[C:16]([C@H:12]([CH2:9][C:11]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)[NH2:19])[OH:25])[OH:26])[OH:22] |
|