Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D2378: Taziprinone
15942750 -OEChem-10171906223D 59 62 0 1 0 0 0 0 0999 V2000 -2.9814 -0.8458 -1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -3.4265 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -1.3902 -1.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -1.1765 0.3007 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -0.2488 -0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 1.4692 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 0.5240 0.6624 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8694 -0.3449 -0.5007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5089 -0.2285 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -1.5506 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7971 0.7914 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 -1.7198 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 1.8185 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 -2.3356 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 -0.0234 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 1.6657 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 -0.0122 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9977 1.7028 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -1.1271 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2225 0.8674 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -0.7036 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -0.6462 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -0.2855 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 1.0883 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 0.1329 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 1.5061 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0724 2.6340 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5751 1.8650 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 0.2787 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -0.1087 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 0.2046 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -2.2519 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -1.9253 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -2.1935 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 2.4098 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 1.6027 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 2.4533 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -0.9178 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 2.2996 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -0.6631 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1742 0.8943 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 -1.4073 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.2749 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 0.0393 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -1.6420 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -1.3040 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 0.3698 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 1.8332 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 1.1153 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7357 -0.6107 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2853 0.1358 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 2.5250 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 0.8508 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7250 2.1318 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6793 2.9763 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6492 3.5269 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 2.8805 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8321 1.1900 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 1.8797 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15942750 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 578 126 104 544 238 665 180 209 612 26 368 47 534 268 490 342 54 639 334 183 110 43 590 446 449 246 2 294 53 292 475 220 405 492 101 385 572 550 417 650 655 341 51 225 150 46 212 33 425 244 118 353 300 153 653 117 477 156 297 223 358 115 275 58 491 584 66 169 564 660 95 21 571 181 588 239 176 568 280 32 533 148 587 604 11 235 116 301 389 311 348 662 35 434 13 7 59 161 127 414 62 17 23 234 123 316 162 583 420 40 231 508 460 593 392 542 28 331 458 68 468 140 287 96 170 81 661 514 511 381 395 526 165 39 45 19 271 88 136 456 186 36 254 427 105 172 338 323 4 666 9 80 14 100 439 445 5 269 151 328 387 8 310 70 253 273 545 108 25 383 233 139 90 349 107 248 347 41 629 352 558 91 98 559 119 488 188 204 16 112 159 89 76 617 109 580 409 668 321 71 623 79 497 75 15 296 74 125 519 332 63 557 642 20 31 285 380 147 504 78 522 24 226 141 99 60 512 190 179 135 10 94 410 391 83 247 454 293 256 57 49 489 82 50 194 149 313 386 320 388 129 415 174 65 638 219 224 656 257 315 336 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 0.36 11 -0.14 12 0.06 14 0.45 15 0.08 16 -0.15 17 -0.15 18 -0.14 19 0.57 2 -0.57 20 -0.15 21 0.06 22 0.27 23 0.27 24 0.27 25 0.27 26 0.27 27 0.14 28 0.27 3 -0.57 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 5 -0.81 6 -0.81 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 6 cation 5 1 7 8 11 15 rings 6 11 15 16 17 18 20 rings 6 5 6 23 24 25 26 rings 6 7 8 9 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00F3445E00000001 > <PUBCHEM_MMFF94_ENERGY> 72.9494 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.173 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15719399429840146422 10076449 9 15769769196170959207 10692045 39 17387402454714767603 11135609 201 17823412692311035661 11315181 36 16702303472523356705 11387372 6 10737296740098367273 12035758 1 17095818633377260309 12895837 130 18272369793499524197 13533116 47 18188768315233817498 13540713 5 16590018132502013543 13668630 136 9583518711796140668 13685833 64 10737286844709267316 13690498 29 16701156721441661239 13726171 33 17842846521772398673 13782708 43 9511469896945393172 13911987 19 16917072174505128150 13941219 33 12973598941631390154 14118638 360 14045471025118967076 14251764 18 13118007695069811164 14347332 77 11311784947039609422 14420673 8 7853569128092054125 14556957 393 14979965799697506144 15183329 4 17203615891757268164 15352257 5 10737282438162836524 15461852 350 18131071588900569862 16994733 274 18342172207917015657 17780758 139 13190336876732020534 20554085 129 18260816086411968779 21033648 29 18186810175134379506 21150785 3 15410895189381471564 21298829 104 18342740693403136940 21403212 168 13118270452979842799 21424621 283 18335423400997324001 2297311 6 11743841360914961059 23559900 14 16056296385692559907 2838139 119 18343581828524898620 4073 2 18335704988139218946 474113 269 12252196212191432961 497634 4 15482678969851883936 5104073 3 17821728330026782978 5385378 56 17895192143575576882 54039377 194 8862946104654394008 59755656 520 18187363212287814895 6009941 240 18261111915992165946 636775 72 18411416220081837776 6691757 9 17240201066776056987 9981440 41 18410017636616343147 999808 66 9007054690463689308 > <PUBCHEM_SHAPE_MULTIPOLES> 543.68 21.69 2.52 1.56 36.96 0.55 -0.13 -18.12 2.54 -1.62 -1.11 -1.11 0.61 1.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1156.545 > <PUBCHEM_SHAPE_VOLUME> 303.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2378: Taziprinone
