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Showing structure for FDB003584 (Di-1-propenyl trisulfide)
5352793 -OEChem-10012102213D 19 18 0 0 0 0 0 0 0999 V2000 -1.7787 -1.6701 -0.3487 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.7168 -0.4731 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 -2.2822 0.6858 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 0.9226 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 0.6468 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 2.3056 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 2.0177 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.0827 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -0.1410 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 0.7606 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.3048 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 3.0176 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 2.5821 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 2.4000 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 2.0686 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 2.7516 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 2.3012 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 0.0980 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 0.2286 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352793 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 50 40 26 10 33 21 39 12 3 44 2 48 46 17 43 47 13 32 23 9 41 38 24 34 4 28 45 22 15 35 5 6 29 30 37 8 36 49 16 14 25 7 27 42 31 11 19 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.1 10 0.15 11 0.15 18 0.15 19 0.15 2 -0.1 4 -0.29 5 -0.29 6 0.14 7 0.14 8 -0.05 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 6 hydrophobe 1 7 hydrophobe 5 1 2 3 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051AD5900000001 > <PUBCHEM_MMFF94_ENERGY> -14.9636 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 100427 49 17040643257966626727 10149128 76 18411136918009418822 13618510 140 18409448050895751092 13839132 238 18409736179014206254 15775835 57 18337115557575990109 18342897 96 18412542136861841151 20304884 271 18411983541968133027 20605781 55 18409727365535319928 20606313 2 17473539149628661727 20653085 51 18341059510138240931 20671657 1 18265895748427921798 21524375 3 18335417941624535183 305870 269 18187921755578163434 66348 1 17833553396835670701 8050 44 18335695005901785765 > <PUBCHEM_SHAPE_MULTIPOLES> 196.76 5.19 3.11 0.79 1.1 0.25 0.01 4 -0.25 -0.47 0.28 -0.01 -0.2 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 321.877 > <PUBCHEM_SHAPE_VOLUME> 134.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003584 (Di-1-propenyl trisulfide)