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 T3D3675: Zeranol
22283 -OEChem-09042104503D 49 50 0 1 0 0 0 0 0999 V2000 -4.6758 1.9437 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -1.7275 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.2525 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -2.5577 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.1980 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 1.2649 -0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6105 2.0835 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.1806 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 2.1284 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 -1.0177 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 2.8867 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -2.4225 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 3.0268 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -2.4374 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0627 1.7040 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 0.8344 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -3.8715 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -0.5017 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -1.1975 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.3803 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -1.2478 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 0.6378 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -0.6743 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 1.2579 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 3.1140 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 1.6894 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 -0.6565 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -0.1752 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 1.1106 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 2.6087 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -1.1174 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -0.5116 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 3.8937 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 2.3915 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -2.9432 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -2.9788 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 3.5850 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 3.6515 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -1.9467 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 1.1673 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 1.9351 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -4.4507 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -4.3730 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8898 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 1.8351 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 2.4012 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 -1.2611 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -2.8754 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 0.5449 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22283 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 49 46 33 41 43 32 23 7 16 27 39 12 21 50 31 1 37 10 8 40 38 11 51 25 15 24 4 18 22 45 28 35 36 19 26 14 44 3 29 42 17 13 48 47 34 30 6 9 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 14 0.28 15 0.14 16 -0.14 18 0.09 19 0.63 2 -0.43 20 -0.15 21 0.08 22 0.08 23 -0.15 3 -0.57 4 -0.53 45 0.4 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 donor 1 5 donor 6 16 18 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 25 > <PUBCHEM_CONFORMER_ID> 0000570B00000002 > <PUBCHEM_MMFF94_ENERGY> 51.7422 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335125476390672637 10674148 151 17416697847142055172 10730089 88 18272386256013912588 10759866 29 17968374563651487480 10764073 3 17552309404014885930 108634 29 18413110571778442014 11578080 2 16915926547365135274 12054548 360 18343580754672129540 12403259 226 17836932570036397490 12553582 1 18342443825601130613 12596599 1 17703782618292832297 12788726 201 17773323335525365520 13140716 1 18267005186130995819 13402501 40 18340485685464308551 13464514 151 18410291423870196730 14114211 68 18045808709551658079 14251740 79 18126297341571743350 14251745 187 18268422615216815456 14251757 5 18337683017260942204 14363568 33 16822229679850891185 14790565 3 18197225745811257289 14931854 50 18412538786977306965 15210252 30 18261395576453953588 17357779 13 18127130998928991676 17492 54 18333724728515205845 19591789 44 18339641114811262921 20465049 17 18267871575661133215 21141583 151 18342736278128686261 21634736 98 18124316004417171814 221357 26 18271243949327049039 22182313 1 17985265429171860976 22907989 373 17978269133694843268 23419403 2 17202476870329990376 23557571 272 18267033919267384510 23559900 14 18342737404369908256 238 59 17901117325621738992 2637199 183 18266744584621678799 2748010 2 17762891473821483681 3052486 1 18188753063419626296 3323516 105 18343579650813150525 3493558 16 15944016732007254996 469060 322 16443635713369535451 484985 159 13683227955255993748 5283173 99 18337952419749845320 58250162 1 17979332193380984579 59755656 520 16732991929208714906 6287921 2 17115802565827495539 > <PUBCHEM_SHAPE_MULTIPOLES> 443.98 7.16 4.16 1.42 0.31 1.04 -0.34 -2.25 3.57 -2.35 -0.74 0.44 0.08 0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 911.07 > <PUBCHEM_SHAPE_VOLUME> 253.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3675: Zeranol
