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Showing structure for FDB012110 (2-Propenyl propyl disulfide)
16591 -OEChem-09042105463D 20 19 0 0 0 0 0 0 0999 V2000 0.8531 -1.4297 -0.2648 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -1.1512 0.6782 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 0.0308 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 0.0333 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 1.2545 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -0.2009 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 0.1109 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 1.3524 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -0.8698 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 0.0255 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 0.0296 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 0.9349 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 1.2791 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 1.2386 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 2.1772 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 0.7173 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -0.7913 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -0.7239 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 1.5139 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 2.2233 -0.1324 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 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 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 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16591 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 63 61 12 9 67 29 68 59 62 32 70 30 20 15 43 60 28 54 22 65 41 35 66 57 13 40 69 33 19 47 52 16 17 45 51 18 31 10 49 21 39 44 37 53 56 64 3 7 23 27 48 55 8 42 4 24 2 36 34 58 14 11 25 46 50 5 26 38 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.23 18 0.15 19 0.15 2 -0.23 20 0.15 4 0.23 6 0.37 7 -0.29 8 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 hydrophobe 1 8 hydrophobe 3 1 3 4 hydrophobe 3 2 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 000040CF00000001 > <PUBCHEM_MMFF94_ENERGY> -4.8467 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.332 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 18407764732984869925 10149128 76 18411420604873512690 122479 349 18333734645225199530 14251710 61 10375568431266832101 14325111 11 18410011043819911766 14390081 3 18410573959751061903 15775835 57 18342174466336070351 170605 34 18408886200538386003 177051 138 8574710204314675368 20211469 26 7925914764126901985 20281407 28 9871753494125264574 20605781 2 18335981991669755117 20671657 53 13686301279154631522 20711985 344 13182472005935313947 21119208 17 16200434667158836292 21293036 1 17203609310807242906 22485316 2 9583522001266121190 23235685 24 18335415768344306927 23500284 214 18261117382551902409 > <PUBCHEM_SHAPE_MULTIPOLES> 172.34 7.66 1.52 0.77 1 0.03 -0.02 -4.78 0.11 -0.01 -0.09 -0.06 0.11 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 278.721 > <PUBCHEM_SHAPE_VOLUME> 120.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012110 (2-Propenyl propyl disulfide)