view test-data/compute_bio_db.csv @ 0:7f84a8a5edde draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a

,id,name,formula,inchi,smiles,RT,adductsPos,adductsNeg,description,pk,MS2,reactions
0,C00148,L-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxx_7,R00135 R00671 R01246 R01248 R01249 R01251 R01252 R01253;R01255 R03661 R06746 R09572 R09650 R10507 R10661 R11594;R12056
1,C00763,D-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01255 R02825 R02894 R02895 R09496
2,C00079,L-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005501_1,R00686 R00688 R00689 R00690 R00691 R00692 R00693 R00694;R00695 R00697 R00698 R00699 R01375 R01376 R01795 R03660;R06744 R07211 R08463 R08652 R08690 R09535 R09578 R09579;R10286 R10287 R10495 R10499 R10729 R11068 R11918
3,C02265,D-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00686 R01374 R01582 R03903