trans-Homoaconitate

Properties Image MNX_ID MNXM162779 reference chebi:80582 formula C7H8O6 global charge 0 mol weight 188.135 InChIKey BJYPZFUWWJSAKC-ONEGZZNKSA-N InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3+ SMILES O=C(O)/C=C(\CCC(=O)O)C(=O)O MNX internals InChI (mnx) InChI=1/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3+ SMILES (mnx) [CH2:1]([CH2:2][C:5](=[O:8])[OH:9])/[C:4](=[CH:3]\[C:6](=[O:10])[OH:11])[C:7](=[O:12])[OH:13]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 2