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Showing structure for FDB023170 (Boldione)
13472 -OEChem-09032120413D 45 48 0 1 0 0 0 0 0999 V2000 4.8487 1.0947 -0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 -0.0591 -1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -0.7822 0.4061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9540 -0.7017 -0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2545 0.4616 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7363 0.5645 0.0966 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6899 0.4437 0.6264 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5293 1.7915 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 1.7734 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -1.8312 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -2.0913 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 0.2547 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -1.2424 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -0.9202 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -2.1330 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.6985 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 0.6553 2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 1.5781 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -1.0736 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 1.4305 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 0.0882 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -0.7596 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 -0.6506 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 0.3759 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 2.0319 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 2.6205 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 1.7600 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 2.7050 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -2.7474 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -2.0799 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 -2.9479 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -2.2089 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -1.4715 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -1.5830 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -2.1753 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 -3.0616 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 0.7542 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -0.1325 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 1.6110 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 0.5330 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 -0.0524 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 1.6625 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 2.5952 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -2.0550 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 2.2867 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13472 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 12 0.45 13 0.06 14 -0.28 15 0.14 18 -0.29 19 -0.14 2 -0.57 20 -0.14 21 0.54 43 0.15 44 0.15 45 0.15 6 0.06 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 5 4 6 10 12 13 rings 6 3 4 5 6 8 9 rings 6 3 5 7 11 14 15 rings 6 7 14 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 6 > <PUBCHEM_CONFORMER_ID> 000034A000000001 > <PUBCHEM_MMFF94_ENERGY> 60.354 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17918278675186158160 10498660 4 18334019414705589932 10967382 1 18337394829392869834 11315181 36 17988931072216109728 11370993 70 18338789108657231107 11796584 16 15698276707838002621 12011746 2 18412829088253955846 12236239 1 17917717872916961753 12403259 415 18412542124193424889 12403260 363 18263635165379547634 12553582 1 18339662065588094376 12592029 89 18114176411449848235 12670546 177 18343860018030930911 13224815 77 18060137643568291466 13571099 22 18412827975656939716 14790565 3 18050578343754461273 15163728 17 16010139884033153831 15196674 1 18410014312284522006 15209294 21 11819279944829148119 15238133 3 14562527358316535246 15375358 24 18408885161535790168 15420108 30 16472349080996738952 15536298 74 18272364265480682650 16752209 62 18336260159004637833 16945 1 18338802345751757834 17349148 13 18273214179379044915 1813 80 13973959930877076571 18186145 218 18411416177062566633 192875 21 18341888567511422345 19862831 5 18411138021752885763 200 152 17704070694454760005 20645477 70 18342178821886953262 20871999 31 18410298003480376524 21029758 11 18343301478645061705 21069387 34 17917717876536637356 21267235 1 18340215115140946231 21285901 2 18114738239847028365 21637258 2 15625927769283871293 221357 26 18412819175691249093 22393880 68 18338790101127025239 23402539 116 18201999876378744868 23402655 69 18412826875886842844 23493267 7 17313399893574226002 23503953 91 12829491471469359862 23559900 14 18342735269238704736 25 1 18261108522451199323 2748010 2 18339935882300590514 2838139 119 16155084164048138863 2871803 45 18411698764151015926 296302 2 16950565497240831716 3004659 81 18260267404962591422 312423 11 16271935938446569928 3286 77 17417523619250305730 34934 24 18335979857102449558 4028521 119 18407477764919080575 4280585 95 17337038087976374878 495365 180 17774427374243512554 5104073 3 18410576167005426947 69090 78 18272646857323216991 74978 22 18334582377359277256 9709674 26 18338797939242146251 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 8.91 2.09 1.23 0.6 0.41 0.49 -0.51 -3.72 -0.21 0.04 0.25 -0.22 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 914.451 > <PUBCHEM_SHAPE_VOLUME> 227.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023170 (Boldione)