| Properties | Image |
|---|
| MNX_ID | MNXM158715 |
 |
| reference | chebi:31901 |
| formula | C18H26N2O9 |
| global charge | 0 |
| mol weight | 414.411 |
| InChIKey | IABBAGAOMDWOCW-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H18N2O2.C6H8O7/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10H,3-4,8-9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| SMILES | CCN(CC)CCOC(=O)C1=CN=CC=C1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C12H18N2O2.C6H8O7/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10H,3-4,8-9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
 |
| SMILES (mnx) | [CH2:17]([C:19](=[O:23])[OH:24])[C:22]([CH2:18][C:20](=[O:25])[OH:26])([C:21](=[O:27])[OH:28])[OH:29].[CH3:1][CH2:3][N:14]([CH2:4][CH3:2])[CH2:8][CH2:9][O:16][C:12]([C:11]1=[CH:10][N:13]=[CH:7][CH:5]=[CH:6]1)=[O:15] |
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