| Properties | Image |
|---|
| MNX_ID | MNXM1121019 |
 |
| reference | chebi:158406 |
| formula | C20H29N3O7 |
| global charge | 0 |
| mol weight | 423.466 |
| InChIKey | JXMSHKFPDIUYGS-SIUGBPQLSA-N |
| InChI | InChI=1S/C20H29N3O7/c1-3-11(2)17(21)19(28)22-14(8-9-16(25)26)18(27)23-15(20(29)30)10-12-4-6-13(24)7-5-12/h4-7,11,14-15,17,24H,3,8-10,21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)/t11-,14-,15-,17-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H29N3O7/c1-3-11(2)17(21)19(28)22-14(8-9-16(25)26)18(27)23-15(20(29)30)10-12-4-6-13(24)7-5-12/h4-7,11,14-15,17,24H,3,8-10,21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)/t11-,14-,15-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@H:11]([CH3:2])[C@@H:17]([C:19](=[N:22][C@@H:14]([CH2:8][CH2:9][C:16](=[O:25])[OH:26])[C:18](=[N:23][C@@H:15]([CH2:10][C:12]1=[CH:5][CH:7]=[C:13]([OH:24])[CH:6]=[CH:4]1)[C:20](=[O:29])[OH:30])[OH:27])[OH:28])[NH2:21] |
|