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Showing structure for CHEM020568: 2-Methylpent-1-ene
22468 -OEChem-10091914583D 21 20 0 0 0 0 0 0 0999 V2000 -0.8666 -0.1461 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.4960 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 0.3524 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.0461 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.2494 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -1.4242 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.9253 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -1.2376 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 0.0846 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 1.5881 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 0.2410 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 0.0947 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 1.4450 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 0.0190 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 0.1200 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -1.3412 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -1.6382 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -1.9783 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -1.8102 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.9889 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 0.6015 0.8123 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 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22468 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 16 12 10 2 18 4 13 3 6 9 14 11 15 17 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 2 0.14 20 0.15 21 0.15 4 -0.28 6 0.14 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 5 hydrophobe 4 1 2 3 4 hydrophobe > <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> 000057C400000001 > <PUBCHEM_MMFF94_ENERGY> 0.3288 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17822288019946635665 12932764 1 17988920076530178277 14325111 11 18411419505736073991 14390081 3 17917708032572055569 20711978 78 18199456689115228862 23552333 60 18060421287693468770 23552449 11 18340199679244586786 29004967 10 18333168366640559688 3248919 1 17749112201208493989 5460574 1 10447932771562656277 > <PUBCHEM_SHAPE_MULTIPOLES> 144.06 4.92 1.09 0.74 3.07 0.28 -0.01 0.07 0.77 -0.82 0.01 0.04 -0.05 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 252.686 > <PUBCHEM_SHAPE_VOLUME> 96.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020568: 2-Methylpent-1-ene