Currently e.g. for C17H13NO3 only Graveoline is shown (found as +Na), but in HMDB this sum formula corresponds also to HMDB30244 (Graveolinine) and HMDB38955 (Avenalumin II).
Needed improvements:
database: linking several metabolite entries for a sum formula
UI: showing different metabolite entries for a sum formula in the table and in the second/third part of the table UI
Normally, it's just few metabolites for a sum formula. In HMBD, each sum formula has 5 metabolites. But sometimes it's up to 50 metabolites. Check the file Ctrl3s2_SpheroidsCtrl_DHBSub_report.pdf for examples.
Currently e.g. for C17H13NO3 only Graveoline is shown (found as +Na), but in HMDB this sum formula corresponds also to HMDB30244 (Graveolinine) and HMDB38955 (Avenalumin II).
Needed improvements:
Normally, it's just few metabolites for a sum formula. In HMBD, each sum formula has 5 metabolites. But sometimes it's up to 50 metabolites. Check the file Ctrl3s2_SpheroidsCtrl_DHBSub_report.pdf for examples.