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Showing structure for T3D4536: Spirodiclofen
22833506 -OEChem-10201909243D 51 53 0 0 0 0 0 0 0999 V2000 -4.3077 -0.0683 2.7476 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 -1.7538 -2.3729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -2.1909 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 1.0255 0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -3.5789 -0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 1.4808 -1.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -0.7879 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -0.1752 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -0.6576 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -0.7176 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -1.1967 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -0.5544 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -0.2875 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -1.2417 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -2.4765 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 3.2841 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -1.1319 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 1.8410 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 3.3569 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 4.1555 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 3.8211 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -1.4570 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -0.7024 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 2.8869 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -0.5981 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.3525 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 -0.9231 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 0.9148 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.3916 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -1.2096 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 0.3952 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 -1.7783 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -0.1942 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -1.0086 2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -2.2846 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 0.5127 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 -1.0038 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3471 4.3864 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 2.7467 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 4.1961 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 3.7673 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 5.1843 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 3.2728 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 3.7160 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 4.8801 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -1.7893 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -0.4501 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 3.5741 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 1.8887 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 2.8506 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -0.8413 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833506 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 39 47 48 35 46 41 18 7 44 21 51 6 31 45 42 49 52 28 15 50 19 32 17 10 14 30 27 36 8 34 23 29 38 9 12 25 22 11 26 4 33 16 3 40 1 37 24 13 20 5 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.18 13 -0.06 14 -0.01 15 0.71 16 0.06 17 0.03 18 0.66 2 -0.18 22 -0.15 23 -0.15 25 0.18 26 0.18 27 -0.15 3 -0.43 4 -0.23 46 0.15 47 0.15 5 -0.57 51 0.15 6 -0.57 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 24 hydrophobe 1 5 acceptor 1 6 acceptor 3 16 20 21 hydrophobe 5 3 7 13 14 15 rings 6 17 22 23 25 26 27 rings 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 015C696200000002 > <PUBCHEM_MMFF94_ENERGY> 57.7387 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.53 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17831867846243695721 10162869 55 18341907295046037187 104564 63 18336832978755787052 10930396 42 17833786738973681002 11578080 2 17413556529415090507 12156800 1 17249996495667020153 12160290 23 17975978656972637100 12166972 35 18199735011934304911 12293681 4 18042428909544675995 12422481 6 17979386091184266257 12553582 1 18409738365031162515 12633257 1 18043275572416922595 12788726 201 18260827052038676658 13009979 54 17845097436226117331 13134695 92 18187921828312603789 13140716 1 18193565681817840283 133893 2 18121503724182576089 13911987 19 18260547857283808286 13965767 371 17484832349622205275 14081887 123 18198054781603886424 14347329 18 15938625491615284607 14790565 3 18338817687697348384 14955137 171 18194711295413633258 1601671 61 18340218413781116898 16752209 62 18336544933038542542 17357779 13 18339065043326674709 17980427 23 17774443900844994705 1813 80 18341059570346573166 20587220 17 16689364107063776569 20600515 1 18200885079505739890 20691752 17 18413388739662496434 20739085 24 18337409217343628608 21041028 32 18262250970698468937 21197605 99 17764323743433633881 21304303 282 17099997756029550909 2132832 1 17988074621361640337 21641784 216 18115038415612590284 22149856 69 16266913259059887947 23419403 2 17827600873207076676 23558518 356 17684919207490666042 238 59 17974270312946504343 3380486 145 18269837519362531777 352729 6 17690557485805897146 469060 322 18410858737341183553 5171179 24 18200293520512189016 5895379 119 17201671958787887961 7164475 11 18263919939566602206 7471813 234 18199174247876352141 7495541 125 17823144586834132083 81228 2 17972319508065898681 > <PUBCHEM_SHAPE_MULTIPOLES> 535.91 8.43 4.52 1.83 1.23 5.79 0.27 -5.67 0.85 -0.01 -1.08 -1.97 -0.2 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1125.037 > <PUBCHEM_SHAPE_VOLUME> 304.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4536: Spirodiclofen