| Properties | Image |
|---|
| MNX_ID | MNXM20001 |
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| reference | chebi:141394 |
| formula | C21H38N8O9 |
| global charge | 2 |
| mol weight | 546.582 |
| InChIKey | KNRGVMKMLCZEDK-NNXJIFFLSA-P |
| InChI | InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1 |
| SMILES | CC(=O)N[C@@H](CCC[NH3+])CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/[NH+]=C1/N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1 |
MNX internals
| InChI (mnx) | InChI=1/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:8](=[N:25][C@@H:9]([CH2:3][CH2:2][CH2:4][NH2:22])[CH2:5][C:12](=[N:26][C@@H:15]1[C@H:16]([OH:34])[C@@H:17]([O:38][C:20](=[NH:23])[OH:36])[C@@H:11]([CH2:7][OH:30])[O:37][C@H:19]1[NH:29][C:21]1=[N:27][C@@H:13]2[C@H:10]([OH:32])[CH2:6][N:24]=[C:18]([OH:35])[C@H:14]2[NH:28]1)[OH:33])[OH:31] |
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