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Showing structure for T3D4232: Cylindrospermopsin
42628600 -OEChem-10201908443D 49 52 0 1 0 0 0 0 0999 V2000 5.1918 -1.6983 0.3763 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -0.3680 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -2.3022 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -1.9540 1.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 -2.8061 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -1.3830 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 -1.5519 2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 1.2477 -0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 1.0085 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 0.9000 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 2.8706 0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 -1.1897 0.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 -0.1500 0.9398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -0.3583 -0.4508 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2300 1.8062 0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4660 1.7938 -0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6823 -0.4199 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 0.3320 -0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1810 -0.8476 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -0.5250 -0.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0254 1.6314 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 3.1559 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 2.5779 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -0.9053 -1.2893 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6069 -0.5892 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 0.2304 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 -1.0058 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 0.4998 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 -0.9823 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 1.4238 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.2809 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -1.4648 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 0.0468 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 0.3498 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -0.3567 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -1.9248 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 -1.0884 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 3.6299 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 3.8540 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 1.3363 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 2.1641 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 3.6277 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 2.5512 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.3899 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -2.5371 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -1.8164 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 0.7157 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -2.7325 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 0.0111 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 18 1 0 0 0 0 3 24 1 0 0 0 0 3 45 1 0 0 0 0 4 48 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 25 1 0 0 0 0 12 27 1 0 0 0 0 12 46 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 49 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42628600 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 28 8 37 18 31 44 13 5 27 10 33 30 9 11 22 15 43 23 42 20 7 35 34 29 21 3 26 6 16 12 39 14 24 40 17 32 36 2 38 25 41 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 1.67 10 -0.82 11 -0.7 12 -0.54 13 -0.49 14 0.37 15 0.37 18 0.28 2 -0.46 20 0.37 21 0.55 22 0.25 24 0.42 25 -0.03 26 -0.14 27 0.69 28 0.62 3 -0.68 4 -0.68 40 0.4 45 0.4 46 0.37 47 0.15 48 0.5 49 0.37 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 donor 1 12 donor 1 13 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 4 5 6 anion 4 9 10 11 21 cation 5 9 11 15 21 22 rings 6 12 13 25 26 27 28 rings 6 9 10 14 19 20 21 rings 6 9 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 18 > <PUBCHEM_CONFORMER_ID> 028A75F800000001 > <PUBCHEM_MMFF94_ENERGY> 66.0863 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 17486181664573986071 10673678 19 17534079733239762756 11089746 13 15698001842219919178 11135926 11 18266446785007481044 11370993 144 18261673766033064877 11405975 8 18270960258104943951 11456790 92 18343030978427897761 11545043 162 17894917360473976083 11796584 16 17749107777002166171 12107183 9 18273218569294544451 12236239 1 16845300462381011077 12422481 6 17846220999253785392 12553582 1 18273221880656528670 12616971 3 18272928345026457447 12633257 1 18131070458596398015 12788726 201 18131082523576491032 13140716 1 18058446667599268623 13150687 139 11242263905717424426 13583140 156 18335423513041039555 13782708 43 18114750438345939507 14117953 113 17988925526938454438 14251764 30 17603871117357414395 14739800 52 16055460872350335712 14790565 3 17620188072126090172 15042514 8 18126565613998379180 15081414 286 18059309767068750652 15142383 8 18260542295095015604 15183329 4 17988928881339956765 15348495 7 18187931719965353347 15475509 84 17775010050934875992 15537594 2 18341338902392923268 15961568 22 12823293511544694274 1601671 61 17916873546349467780 20832881 197 18408038498706112176 21033648 29 18339353167588440785 21033650 10 16153705362923174413 21267235 1 18341898442701746982 21279426 13 18260828181287787129 21315759 148 17677057970103708889 21344244 181 13912890753147567816 21421861 104 18412538834770286704 22182313 1 17701826479537723412 23559900 14 17748827423396593117 25147074 1 17774151443858727783 3004659 81 18335138674925250534 335352 9 18272366473136227429 34797466 226 16515692190209506133 3680242 22 18343866619300725358 4098825 35 17385446514308537356 4144715 1 17749398113203497637 5104073 3 18059011821087314115 79837 15 17552649045349369472 8863177 126 18114753749037744131 > <PUBCHEM_SHAPE_MULTIPOLES> 514.09 15.17 2.9 1.44 7.96 1.16 -0.57 -5.11 -3.71 -3.84 -0.61 1.28 -0.81 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1090.927 > <PUBCHEM_SHAPE_VOLUME> 288.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4232: Cylindrospermopsin