| Properties | Image |
|---|
| MNX_ID | MNXM1127993 |
 |
| reference | chebi:166031 |
| formula | C22H27N3O7 |
| global charge | 0 |
| mol weight | 445.472 |
| InChIKey | KSGKJSFPWSMJHK-JNPHEJMOSA-N |
| InChI | InChI=1S/C22H27N3O7/c1-12(26)19(22(31)32)25-21(30)18(11-14-4-8-16(28)9-5-14)24-20(29)17(23)10-13-2-6-15(27)7-3-13/h2-9,12,17-19,26-28H,10-11,23H2,1H3,(H,24,29)(H,25,30)(H,31,32)/t12-,17+,18+,19+/m1/s1 |
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H27N3O7/c1-12(26)19(22(31)32)25-21(30)18(11-14-4-8-16(28)9-5-14)24-20(29)17(23)10-13-2-6-15(27)7-3-13/h2-9,12,17-19,26-28H,10-11,23H2,1H3,(H,24,29)(H,25,30)(H,31,32)/t12-,17+,18+,19+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:12]([C@@H:19]([C:22](=[O:31])[OH:32])[N:25]=[C:21]([C@H:18]([CH2:11][C:14]1=[CH:5][CH:9]=[C:16]([OH:28])[CH:8]=[CH:4]1)[N:24]=[C:20]([C@H:17]([CH2:10][C:13]1=[CH:3][CH:7]=[C:15]([OH:27])[CH:6]=[CH:2]1)[NH2:23])[OH:29])[OH:30])[OH:26] |
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