Mercurial > repos > computational-metabolomics > sirius_csifingerid
comparison test-data/ML006801.tsv @ 0:9e6bf7278257 draft
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"
| author | computational-metabolomics |
|---|---|
| date | Wed, 05 Feb 2020 10:41:48 -0500 |
| parents | |
| children | 856b3761277d |
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| -1:000000000000 | 0:9e6bf7278257 |
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| 1 name inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links | |
| 2 L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ GHSJKUNUIHUPDF InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) C5H12N2O2S 1 -7.08314 L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ C(CSCC(C(=O)O)N)N 20049;99558;6995002;12898158;25246097;54754416;57517225 HMDB:(33518);Natural Products:(UNPD166389);CHEBI:(497734);Plantcyc:(S-2-AMINOETHYL-L-CYSTEINE);Biocyc:(S-2-AMINOETHYL-L-CYSTEINE THIALYSINE) |