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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b5f4005c77b275b9b1b4349b08476afc783a8e14
author tomnl
date Tue, 24 Jul 2018 07:59:44 -0400
parents
children c1b168770b68
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Identifier,MonoisotopicMass,MolecularFormula,SMILES,InChI,InChIKey1,InChIKey2,InChIKey3,Name,InChIKey
HMDB0000123,75.03202841,C2H5NO2,NCC(O)=O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",DHMQDGOQFOQNFH,UHFFFAOYSA,N,Glycine,DHMQDGOQFOQNFH-UHFFFAOYSA-N
HMDB0002151,78.0139355,C2H6OS,CS(C)=O,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,IAZDPXIOMUYVGZ,UHFFFAOYSA,N,Dimethyl sulfoxide,IAZDPXIOMUYVGZ-UHFFFAOYSA-N
HMDB0031239,75.03202841,C2H5NO2,CCON=O,"InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3",QQZWEECEMNQSTG,UHFFFAOYSA,N,Ethyl nitrite,QQZWEECEMNQSTG-UHFFFAOYSA-N
HMDB0014691,75.03202841,C2H5NO2,CC(=O)NO,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",RRUDCFGSUDOHDG,UHFFFAOYSA,N,Acetohydroxamic Acid,RRUDCFGSUDOHDG-UHFFFAOYSA-N
HMDB0002039,85.05276385,C4H7NO,O=C1CCCN1,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",HNJBEVLQSNELDL,UHFFFAOYSA,N,2-Pyrrolidinone,HNJBEVLQSNELDL-UHFFFAOYSA-N
HMDB0060427,85.05276385,C4H7NO,CC(C)(O)C#N,"InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3",MWFMGBPGAXYFAR,UHFFFAOYSA,N,Acetone cyanohydrin,MWFMGBPGAXYFAR-UHFFFAOYSA-N
679,78.014,C2H6OS,CS(=O)C,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,IAZDPXIOMUYVGZ,UHFFFAOYSA,N,test,IAZDPXIOMUYVGZ-UHFFFAOYSA-N