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Showing structure for T3D3737: Citreoviridin A
5375783 -OEChem-10171914213D 59 60 0 1 0 0 0 0 0999 V2000 -5.8314 1.1688 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6025 0.1346 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1248 -2.1236 0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4648 -1.2217 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0972 0.7668 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 -3.1931 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6227 -0.1924 -0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5611 -1.0918 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6786 -0.1117 0.6626 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8150 1.0715 -1.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3536 -0.8312 -1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 0.0712 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 1.0777 -2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -0.5082 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 0.2900 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 1.7877 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -0.2508 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.4759 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 -0.1068 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 0.6176 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 0.0341 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 0.7575 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 0.1846 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 0.8464 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9101 0.0633 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8649 2.3313 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 -1.2628 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -1.9778 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4535 1.1929 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -1.5697 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4404 1.9691 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 -1.1713 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9423 -1.6946 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0620 -0.1223 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 0.4164 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 0.8386 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 -0.8571 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3948 0.2170 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7545 1.0804 -3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4326 1.9696 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 -1.5832 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0011 -0.6973 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3904 -2.6337 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 2.1926 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 2.1267 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 2.2745 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -1.3292 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 1.5541 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -1.1838 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 1.6944 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -1.0439 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 1.8314 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 2.8159 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 2.5538 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1049 2.8214 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7814 -1.8441 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7790 0.3398 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6458 1.7190 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2999 1.8807 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 42 1 0 0 0 0 3 8 1 0 0 0 0 3 43 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 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 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5375783 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 520 276 266 433 45 189 100 244 65 10 226 34 166 568 11 516 271 103 239 328 224 72 158 104 362 356 299 344 7 88 296 43 196 512 35 487 105 137 325 32 515 254 8 134 411 185 109 136 102 132 125 403 147 357 191 49 174 204 465 160 486 389 128 358 6 558 64 28 60 133 51 339 269 22 222 23 303 77 61 288 42 228 360 169 396 438 212 4 82 341 366 295 336 232 71 201 466 110 302 69 50 3 5 52 143 406 2 142 342 284 518 78 56 44 116 99 205 29 12 18 521 95 332 234 418 178 89 113 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.56 10 0.28 14 -0.29 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 0.08 26 0.14 27 -0.14 28 0.71 29 0.28 3 -0.68 4 -0.23 41 0.15 42 0.4 43 0.4 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 56 0.15 6 -0.57 7 0.28 8 0.28 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 6 4 23 24 25 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0052072700000001 > <PUBCHEM_MMFF94_ENERGY> 94.934 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.76 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18270962336880165006 10162869 55 18342454864289027888 10299344 5 17704354368180465194 10951579 204 17024031437273465502 11135609 127 17968946418133034188 11181472 205 13479125745241472438 11315181 36 18334297570231964553 11456790 92 9439405705943596758 11638347 137 12463577270938591804 11672396 167 18266739070475222514 12082328 90 18342174445557877949 12089408 11 17561089090530937280 13553643 46 12324239490676505110 13885169 127 18334575720329039721 13974486 27 17458632254305888445 14118638 360 18342462500572114384 14251764 18 17775287157971361626 14251764 46 17530684320846381512 150020 25 18260264139980052021 15183329 4 17561359582595750982 15247644 1 15913609484379550277 15301273 46 17676487237848712966 15328684 2 16844458124331076770 15419008 47 17894342285169476725 15419008 91 17822280327634452436 15461852 350 18187364372287193583 15510794 2 18040438801735128674 1577012 14 18059864917677619440 15849732 13 18260547835544597334 16120349 18 18412543245955414008 17093844 174 15646773397376731305 1754908 1 12967125012693093838 1754911 235 18333447646830927517 1818759 1 16558752325443746566 21315759 40 17775006795074819145 21362267 20 14261346964531494028 232437 2 18131069351665829995 3711267 37 14562815425857023030 4073 2 18188778370269014650 4339292 15 14979662318374201421 44280117 145 18114465656491979767 44802255 64 17240752979560533795 4874694 18 18410852188455541010 5219985 9 17132113541504914552 54039377 194 17988637554594265239 67123 10 18410294731152951984 9953998 17 12031786981678888325 > <PUBCHEM_SHAPE_MULTIPOLES> 561.59 37.25 1.88 1.35 22.02 0.82 0.44 2.54 10.16 3.12 0.17 -3.43 -0.24 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1166.791 > <PUBCHEM_SHAPE_VOLUME> 321.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3737: Citreoviridin A