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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB015007 (Curzerenone)
5315433 -OEChem-09042107253D 35 36 0 1 0 0 0 0 0999 V2000 -2.4861 1.7853 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -2.3082 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 0.9747 0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0604 -0.3957 -0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0355 1.9136 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.1460 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.0922 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -0.2111 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 0.7654 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -1.3913 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 1.6952 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -0.4355 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4364 0.8094 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.3355 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -2.2797 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 2.0845 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -1.7249 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.2015 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 2.3267 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 2.7662 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 0.2524 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.7269 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 0.1842 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 1.9189 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 1.1547 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 -1.2916 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -0.4730 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 -2.2282 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -2.9912 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -2.3129 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 2.5994 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 1.9005 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -2.3830 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 -1.5906 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -2.2291 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 2 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 11 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5315433 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 4 5 3 2 9 10 8 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.28 10 -0.28 11 -0.29 12 -0.18 13 -0.01 14 0.14 15 -0.3 16 -0.3 17 0.18 2 -0.57 24 0.15 25 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 4 0.2 5 0.18 6 -0.04 7 0.6 8 -0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 5 1 6 8 12 13 rings 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00511B6900000001 > <PUBCHEM_MMFF94_ENERGY> 40.4656 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.464 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18127709140366355766 10756046 5 18410586088743812212 10863032 1 18412832399273015493 10967382 1 18195245744105996197 11578080 2 17314770933324677308 12423570 1 12328242717733162632 12553582 1 18192992608473410627 13140716 1 18341047419984241769 13380535 21 18267594674233846438 14251745 187 17911241942317695892 14817 1 9710193918793934864 15375462 189 18189059685377081514 15375462 6 18335702796998561559 15536298 74 18343584044886084028 16945 1 18051976922259200741 19591789 44 17400651913574459919 20511035 2 18200011955139996733 20600515 1 17910950245408738466 20645477 70 18412541024966536495 20691752 17 17967532372056817967 20905425 154 18271811292768114190 21501502 16 18412265034441172033 22344851 341 18410853283080974418 2255824 54 18333733507238422006 22721475 48 18126564526943956611 2334 1 18412258467346544677 23419403 2 12220266613041481714 23463225 33 18338515244526131709 23526113 38 17414455075660791024 23552423 10 18335419058384279133 23559900 14 18338789035695800867 2748010 2 18340195341364430781 3286 77 17560791143848244043 350125 39 18411423882271098189 57177213 63 18262801894495392124 7364860 26 18342736325784744096 74978 22 18335976450908501821 81228 2 16900451140252742402 90316 7 17468182350321209010 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.36 2.67 1.04 2.56 0.35 0.38 0.49 -0.93 -1.02 -0.11 -0.7 -0.12 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 721.354 > <PUBCHEM_SHAPE_VOLUME> 189.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015007 (Curzerenone)