| Properties | Image |
|---|
| MNX_ID | MNXM1122018 |
 |
| reference | chebi:159407 |
| formula | C20H30N6O7 |
| global charge | 0 |
| mol weight | 466.495 |
| InChIKey | PJOPLXOCKACMLK-KKUMJFAQSA-N |
| InChI | InChI=1S/C20H30N6O7/c21-13(2-1-9-24-20(22)23)17(30)26-15(10-11-3-5-12(27)6-4-11)18(31)25-14(19(32)33)7-8-16(28)29/h3-6,13-15,27H,1-2,7-10,21H2,(H,25,31)(H,26,30)(H,28,29)(H,32,33)(H4,22,23,24)/t13-,14-,15-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H30N6O7/c21-13(2-1-9-24-20(22)23)17(30)26-15(10-11-3-5-12(27)6-4-11)18(31)25-14(19(32)33)7-8-16(28)29/h3-6,13-15,27H,1-2,7-10,21H2,(H,25,31)(H,26,30)(H,28,29)(H,32,33)(H4,22,23,24)/t13-,14-,15-/m0/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:2][C@@H:13]([C:17](=[N:26][C@@H:15]([CH2:10][C:11]1=[CH:4][CH:6]=[C:12]([OH:27])[CH:5]=[CH:3]1)[C:18](=[N:25][C@@H:14]([CH2:7][CH2:8][C:16](=[O:28])[OH:29])[C:19](=[O:32])[OH:33])[OH:31])[OH:30])[NH2:21])[CH2:9][NH:24][C:20](=[NH:22])[NH2:23] |
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