| Properties | Image |
|---|
| MNX_ID | MNXM148314 |
 |
| reference | metacycM:CPD-17169 |
| formula | C22H36N9O6 |
| global charge | 1 |
| mol weight | 522.587 |
| InChIKey | RSZJHALJPKKPAQ-PUMWCKSCSA-O |
| InChI | InChI=1S/C22H35N9O6/c1-11(2)9-13(23)19(33)28-12(5-7-27-21(25)26)10-16(32)29-14-3-4-17(37-18(14)20(34)35)31-8-6-15(24)30-22(31)36/h3-4,6,8,11-14,17-18H,5,7,9-10,23H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H2,24,30,36)(H4,25,26,27)/p+1/t12-,13-,14-,17+,18-/m0/s1 |
| SMILES | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCNC(N)=[NH2+])CC(=O)N[C@H]1C=C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C22H35N9O6/c1-11(2)9-13(23)19(33)28-12(5-7-27-21(25)26)10-16(32)29-14-3-4-17(37-18(14)20(34)35)31-8-6-15(24)30-22(31)36/h3-4,6,8,11-14,17-18H,5,7,9-10,23H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H2,24,30,36)(H4,25,26,27)/t12-,13-,14-,17+,18-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:9][C@@H:13]([C:19](=[N:28][C@@H:12]([CH2:5][CH2:7][NH:27][C:21](=[NH:25])[NH2:26])[CH2:10][C:16](=[N:29][C@H:14]1[CH:3]=[CH:4][C@H:17]([N:31]2[CH:8]=[CH:6][C:15](=[NH:24])[N:30]=[C:22]2[OH:36])[O:37][C@@H:18]1[C:20](=[O:34])[OH:35])[OH:32])[OH:33])[NH2:23] |
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