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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM004122: 1-Butyne
7846 -OEChem-10091907273D 10 9 0 0 0 0 0 0 0999 V2000 0.7203 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.2692 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.2692 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 1.1338 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 1.1338 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 0.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 0.6377 0.0000 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 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 3 0 0 0 0 4 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7846 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 0.2 10 0.18 3 -0.2 4 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 hydrophobe 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 00001EA600000001 > <PUBCHEM_MMFF94_ENERGY> -1.7711 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856581220127590 20096714 4 11026099957122155902 21015797 1 17975699707399402959 29004967 10 9943804503962315316 5460574 1 18410856546754894180 > <PUBCHEM_SHAPE_MULTIPOLES> 82.32 2.4 0.8 0.62 0.12 0.03 0 -0.49 0 -0.14 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 138.072 > <PUBCHEM_SHAPE_VOLUME> 55.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004122: 1-Butyne