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Showing structure for FDB023096 (Canrenone)
13789 -OEChem-09032120343D 53 57 0 1 0 0 0 0 0999 V2000 -4.4352 -0.0638 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 -1.8328 0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -0.6642 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 0.0589 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0230 1.1598 -0.1473 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3030 0.4656 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3988 1.0888 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0060 -0.2995 0.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3514 -1.3118 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 2.4408 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 2.0134 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -1.4570 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 -0.4036 0.4580 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5364 0.0008 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 0.1211 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 2.2032 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.7594 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -1.7434 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -1.3114 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -0.3288 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 2.0314 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 -1.1276 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -1.8262 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 0.6493 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -0.6224 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 1.0209 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 1.1914 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.3649 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.4581 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -2.1219 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 3.2160 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 2.8558 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 2.3610 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 2.4915 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 -1.5253 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -2.4145 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -0.0857 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 0.6943 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 0.0199 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 1.0580 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -0.6927 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 3.2008 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 -1.8756 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -2.5932 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 -2.1650 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -1.4640 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -0.3236 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 0.5794 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 -1.1865 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 2.8881 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -2.7194 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -1.9105 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 1.4829 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 22 2 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13789 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 13 0.14 16 -0.29 17 -0.14 19 0.06 2 -0.57 21 -0.15 22 0.66 23 0.06 24 -0.14 25 0.49 3 -0.57 42 0.15 50 0.15 53 0.15 6 0.28 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 5 1 6 14 19 22 rings 5 4 5 6 10 11 rings 6 13 17 18 23 24 25 rings 6 4 5 7 8 9 12 rings 6 7 8 13 16 17 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000035DD00000001 > <PUBCHEM_MMFF94_ENERGY> 80.2073 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.633 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17385443223904684784 11089746 13 12468639456062561910 11963148 33 18411694422119831087 12011746 2 18113056038643474286 12166972 35 18272936046293358624 12236239 1 17988931093300556161 12403259 226 18411411813170812641 12403259 415 17917421017119012920 12553582 1 18342163505948757135 12633257 1 14261342574673177260 12916754 54 18412826893504815153 13224815 77 18260824891137207545 13288520 33 18343022185922901725 13533116 47 18129944606024008952 13583140 156 16153714240440707328 13782708 43 17631733739297923734 13862211 1 18408603635346708010 14347332 77 18412540990105365151 14576447 43 18409446973481088158 14739800 52 12757424007860486604 14790565 3 17330841214392745793 15142383 8 14548748274059640138 15188451 53 15194988510435121181 15196674 1 18409729534557341748 15788980 27 18411980243380554300 16752209 62 18335976485162875264 17349148 13 18343863316275669858 17492 89 18411134693428064183 18186145 218 17676201351629586865 18681886 176 18412261745108179056 19862831 5 18186239515798824040 200 152 18343865515209144232 20028762 73 18201716292785082855 20645477 70 18261391195660689924 20775438 99 17407927330655610775 21033648 29 17530673334019689549 21267235 1 18411145748467642559 221357 26 18408318895646239341 22393880 68 18187635877990799693 22950370 63 18342740758343766575 23402539 116 18412544280029357804 23522609 53 18125475039691767817 23559900 14 18339916108155316576 296302 2 13767926810423992136 3004659 81 18261105301135972205 312423 11 18410300219873606629 335352 9 18411698760768951269 34797466 226 15791745095576729622 350125 39 18411140208350337825 46194498 28 17531246226780086628 463206 1 18129656533983040463 465052 167 18272376420354454567 474 4 17023478550718633132 484989 97 17970077840075524459 5104073 3 18342734087690117352 7226269 152 10953460717360019054 7495541 125 17346312722217067648 7970288 3 18200305645400031783 9709674 26 18334859445551985649 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 11.96 2.24 1.26 2.96 0.7 0.28 -5.37 -3.35 -0.37 -0.14 -0.38 -0.18 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1090.161 > <PUBCHEM_SHAPE_VOLUME> 268 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023096 (Canrenone)