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Showing structure for FDB014339 (alpha-Irone)
5371002 -OEChem-09042107023D 37 37 0 1 0 0 0 0 0999 V2000 -3.4035 0.5491 1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 0.7693 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 0.8326 0.7812 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2417 -0.4087 -0.6386 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6382 -0.5028 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -1.7071 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 2.1109 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 0.5173 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -1.7257 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 1.9778 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -0.0757 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -2.9798 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -0.0230 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 0.3145 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 0.3511 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 1.0083 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.5910 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 -0.5415 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -0.5530 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 2.4538 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 2.9048 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 2.0186 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 1.3319 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -0.4130 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 0.4547 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -2.6762 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 1.9640 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 1.8996 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 2.9536 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.1219 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.9977 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -3.8672 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -3.0678 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -0.2199 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 1.3047 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -0.4767 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 0.2628 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5371002 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 9 6 3 23 24 13 20 21 1 22 19 7 10 16 14 5 8 17 11 18 4 15 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 11 -0.29 12 0.14 13 -0.14 14 0.49 15 0.06 26 0.15 30 0.15 34 0.15 4 0.28 5 0.14 6 -0.28 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 7 8 hydrophobe 6 2 3 4 5 6 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0051F47A00000002 > <PUBCHEM_MMFF94_ENERGY> 31.374 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18334570226722684499 10980938 120 18408327670438368461 11067466 332 18260272914788206908 11471102 22 18261384503674115242 12346645 6 18408037407578722981 13134695 92 18114449068389025876 15501101 241 18265046946952300550 15775835 57 18271518796910551033 16945 1 18192683736448828090 18186145 218 18201729465617726645 20511035 2 18261115231016393386 20559304 39 18341336570020017793 20645477 70 18187365385931260503 20671657 1 18271249326510312247 21524375 3 17988635358752938824 21730867 7 18410852140287344659 22854114 111 18413106152272970361 230 275 18413114978204053129 23419403 2 17608900159215488342 23526113 38 17630075735232864166 23558518 356 17542226104687914108 2748010 2 18044631141241050308 276578 36 18408888472834269064 3060560 45 18341618104899651727 6333272 397 18200028576953491785 7364860 26 18201158737151712191 81228 2 17618512420209164247 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 6.06 2.35 1.33 8.66 1.23 -0.08 -2.22 1.38 -1.57 -0.23 -0.57 -0.32 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.699 > <PUBCHEM_SHAPE_VOLUME> 179.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014339 (alpha-Irone)