compound 0229121

Properties Image MNX_ID MNXM1184111 reference envipathM:...f6b06f0ef9ab formula C12H15N2O9 global charge -3 mol weight 331.257 InChIKey JTLWHDIUHHOACI-QPJJXVBHSA-K InChI InChI=1S/C12H18N2O9/c1-5(15)14-3-2-6(10(19)20)12(23,9(18)11(21)22)7(13)4-8(16)17/h4,6,9,18,23H,2-3,13H2,1H3,(H,14,15)(H,16,17)(H,19,20)(H,21,22)/p-3/b7-4+ SMILES CC(=O)NCCC(C(=O)[O-])C(O)(/C(N)=C\C(=O)[O-])C(O)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C12H18N2O9/c1-5(15)14-3-2-6(10(19)20)12(23,9(18)11(21)22)7(13)4-8(16)17/h4,6,9,18,23H,2-3,13H2,1H3,(H,14,15)(H,16,17)(H,19,20)(H,21,22)/b7-4+/t6?,9?,12? SMILES (mnx) [CH3:1][C:5](=[N:14][CH2:3][CH2:2][CH:6]([C:10](=[O:19])[OH:20])[C:12](/[C:7](=[CH:4]\[C:8](=[O:16])[OH:17])[NH2:13])([CH:9]([C:11](=[O:21])[OH:22])[OH:18])[OH:23])[OH:15]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0