| Properties | Image |
|---|
| MNX_ID | MNXM1122995 |
 |
| reference | chebi:160393 |
| formula | C17H22N4O8 |
| global charge | 0 |
| mol weight | 410.383 |
| InChIKey | RYEWQKQXRJCHIO-SRVKXCTJSA-N |
| InChI | InChI=1S/C17H22N4O8/c18-10(6-14(24)25)15(26)20-11(7-13(19)23)16(27)21-12(17(28)29)5-8-1-3-9(22)4-2-8/h1-4,10-12,22H,5-7,18H2,(H2,19,23)(H,20,26)(H,21,27)(H,24,25)(H,28,29)/t10-,11-,12-/m0/s1 |
| SMILES | NC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C17H22N4O8/c18-10(6-14(24)25)15(26)20-11(7-13(19)23)16(27)21-12(17(28)29)5-8-1-3-9(22)4-2-8/h1-4,10-12,22H,5-7,18H2,(H2,19,23)(H,20,26)(H,21,27)(H,24,25)(H,28,29)/t10-,11-,12-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:9]([OH:22])=[CH:4][CH:2]=[C:8]1[CH2:5][C@@H:12]([C:17](=[O:28])[OH:29])[N:21]=[C:16]([C@H:11]([CH2:7][C:13](=[NH:19])[OH:23])[N:20]=[C:15]([C@H:10]([CH2:6][C:14](=[O:24])[OH:25])[NH2:18])[OH:26])[OH:27] |
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