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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM010717: 2-Propen-1-amine, N-ethyl-2-methyl-
87587 -OEChem-10091912233D 20 19 0 0 0 0 0 0 0999 V2000 -0.8539 -0.1064 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 0.5033 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 0.3606 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.0399 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -0.2736 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -1.4337 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.9098 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 1.5965 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 0.2472 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 1.4507 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 0.1069 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 0.1342 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 -1.3648 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -0.0176 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 0.0811 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -1.9890 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -1.8013 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -1.6664 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.9755 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 0.5763 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87587 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 4 12 2 3 10 11 5 6 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.9 12 0.36 19 0.15 2 0.41 20 0.15 3 0.27 4 -0.28 6 0.14 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 cation 1 1 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001562300000001 > <PUBCHEM_MMFF94_ENERGY> -0.6426 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 17989201551512176669 14325111 11 18411419505730792751 14390081 3 17917989507548779233 20711978 78 18199738159781134982 23552333 60 18060421287682912770 23552449 11 18339354154808095322 29004967 10 18333731316578169744 3248919 1 17821451270228426829 5460574 1 10375875177514185333 > <PUBCHEM_SHAPE_MULTIPOLES> 139.08 4.82 1.1 0.72 3.16 0.3 -0.01 0.11 0.78 -0.81 0 0.03 -0.04 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 243.481 > <PUBCHEM_SHAPE_VOLUME> 92.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010717: 2-Propen-1-amine, N-ethyl-2-methyl-