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Showing structure for FDB012813 (Methyl 2-propenyl trisulfide)
61926 -OEChem-09042106103D 15 14 0 0 0 0 0 0 0999 V2000 -0.1091 0.7032 -0.8018 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 1.1772 0.3511 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -0.6184 0.7668 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 0.4585 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.0976 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -1.0379 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.7802 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 -0.3236 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 1.3873 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 0.8152 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.8182 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -1.7117 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 0.0500 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 -1.2366 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 -1.7842 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61926 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 60 15 49 24 30 14 65 16 62 7 56 23 17 42 21 25 61 53 38 11 44 6 28 32 4 39 41 26 45 67 34 13 9 54 52 5 18 36 64 35 47 46 55 66 51 19 27 50 59 48 31 37 33 40 20 63 58 22 29 8 10 3 57 43 12 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.23 10 0.15 14 0.15 15 0.15 3 -0.23 4 0.37 5 -0.29 6 -0.3 7 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 6 hydrophobe 1 7 hydrophobe 5 1 2 3 4 5 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> 0000F1E600000001 > <PUBCHEM_MMFF94_ENERGY> -12.4621 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 10591758813766003226 12897270 3 15936699185628957132 12932764 1 17894904114293915481 14251710 61 18337116768994696611 14390081 3 9439407938603474721 177051 138 18202280342275673639 18342897 137 18410855498894079083 18342897 14 13901910003334841626 18342897 55 14418135136117545514 20211469 26 17989200443600330085 20651381 17 10447920659855082388 21293036 1 15213023760325009129 22485316 2 18335134259387717970 > <PUBCHEM_SHAPE_MULTIPOLES> 155.61 6.32 1.26 0.95 0.52 0.06 0.03 -2.94 0.4 -0.21 -0.03 -0.41 0.01 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 237.914 > <PUBCHEM_SHAPE_VOLUME> 115.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012813 (Methyl 2-propenyl trisulfide)