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Showing structure for FDB009569 (cis-3-Hexenyl crotonate)
16220110 -OEChem-09042104293D 28 27 0 0 0 0 0 0 0999 V2000 0.3654 -0.5265 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -1.7970 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -1.3220 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 -1.7025 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -0.5952 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.4777 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 0.6517 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 1.2643 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -0.7232 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 0.6014 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 0.6875 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 1.9838 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.2379 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -0.7557 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -2.3457 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 -2.2517 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -1.1250 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 1.3049 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 2.5331 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 1.0923 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 1.4993 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 1.9152 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 0.2292 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 1.4874 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 -0.2096 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 2.0094 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 2.0890 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 2.8453 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16220110 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 17 41 79 25 60 86 5 91 48 15 30 77 18 27 8 59 14 88 51 3 53 35 22 75 80 52 36 54 7 90 9 64 81 23 66 31 12 74 61 47 84 67 2 70 11 78 85 45 71 46 37 82 43 76 83 24 20 65 10 42 40 49 50 4 56 29 87 55 34 16 44 62 69 13 73 6 33 68 57 28 39 19 38 32 58 63 26 21 72 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 10 -0.14 11 -0.29 12 0.14 17 0.15 2 -0.57 20 0.15 24 0.15 25 0.15 3 0.14 4 0.28 5 -0.29 6 0.14 7 -0.29 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 12 hydrophobe 1 2 acceptor 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00F77FCE00000001 > <PUBCHEM_MMFF94_ENERGY> 8.9232 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10681291 71 18410868654283870221 11046707 91 8862951575719925340 11127187 94 14189568663610291717 11137873 295 11095880471680369813 11769659 78 9223234052656897510 12006461 19 8646777698568855156 122479 349 18410296878604841139 12932764 1 17386282086873501019 14123255 52 18337953385716352421 14123260 362 18131359604511364609 15342168 16 18333740121530457589 15775835 57 18342458114840779585 1741750 31 18412261765749760674 177051 138 8286199448503094756 17834072 32 18337676428992658508 18186145 218 18337951186376352150 20211469 26 8214139651394844377 20300324 65 18129372855887897877 20645477 56 18334580156724048182 20653085 51 18270965635509636331 20671657 1 18265900142227243791 20711983 171 17989201530016040023 20828058 19 9223221945370813435 20871999 31 16845002520082800549 22182937 141 18338805631586511577 22485316 2 9295294940955833998 23402655 69 18131353025022289580 23403322 49 9871754580931494473 23500284 214 18334861631721857929 23557571 272 18129671939956475343 23590187 138 18342178860346492809 27216 239 18187087290792995121 8199 26 18411983563453882856 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 8.59 2.08 0.85 2.81 0.07 0.11 -6.34 -0.49 0.37 -0.23 -0.72 -0.09 -0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 439.155 > <PUBCHEM_SHAPE_VOLUME> 146.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009569 (cis-3-Hexenyl crotonate)