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Showing structure for T3D3696: Costaclavine
100077 -OEChem-10231901443D 38 41 0 1 0 0 0 0 0999 V2000 -2.5551 1.1358 0.7487 N 0 0 1 0 0 0 0 0 0 0 0 0 3.2731 1.3619 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -0.6727 0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1050 0.8598 0.7439 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4860 -1.2399 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 -0.9576 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3851 1.8283 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.5438 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -0.8787 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 0.1992 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 1.4957 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -1.4591 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 0.1184 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 0.7526 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -2.0724 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 2.2040 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -1.0626 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -2.1565 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -1.2141 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 1.1444 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -0.8060 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -2.3223 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -1.5127 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 2.8668 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 1.7412 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 1.0898 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.7215 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -1.2883 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -0.9476 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -2.5340 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 1.0367 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 1.2892 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 -0.3200 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -2.9460 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 3.2231 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 1.6228 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -1.1391 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 -3.0965 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100077 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 3 7 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.81 11 -0.18 13 -0.15 14 0.27 15 -0.15 16 -0.3 17 -0.15 18 -0.15 2 0.03 3 0.14 34 0.15 35 0.15 36 0.27 37 0.15 38 0.15 4 0.27 7 0.18 8 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 2 cation 1 2 donor 5 2 10 11 13 16 rings 6 1 3 4 5 6 8 rings 6 3 4 7 9 10 11 rings 6 9 10 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000186ED00000001 > <PUBCHEM_MMFF94_ENERGY> 42.8311 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.798 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18343298150440890159 10967382 1 18334581252315241960 11132069 177 18269548356341522618 11578080 2 17984951917612518713 12236239 1 18272653437313107379 12553582 1 18117842101465242618 12596599 1 18201443540659382287 12788726 201 17774730861249478819 13009979 54 18129941182840304042 13140716 1 18262529198858901448 13221675 6 18263653883010560458 13538477 17 18060139816990658777 14181834 199 18259983777858904710 14250199 8 18334859411186816564 14289901 80 15697987535768232716 14576447 43 18269544112724196719 14617773 55 18201720673740394643 14787075 74 17269176655236845592 15375462 189 18342184366457428937 15442244 35 18338515214508787930 15536298 74 18342457041372982880 15852999 172 17679288926219410944 16752209 62 17703781531850820599 16945 1 18260834782494285056 17349148 13 18263345027754403658 18186145 218 17240757376519796335 18219364 16 17748828557020136723 19422 9 18272371979305386295 19433438 48 18270113513676084058 200 152 18340477937084954175 20645477 70 18113896065574678171 21267235 1 18410582755480431547 21501502 16 18341896289904824900 21634736 98 18411979199983251846 21639500 275 18260264191646299148 22112679 90 18202848742542541673 2255824 54 18334862731708200286 23184049 59 18195540189857677713 2334 1 18118975925522734576 23388829 49 18337951177976172064 23402539 116 18264197024976141954 23419403 2 17479960533410136160 23463225 33 18338800018000834910 23557571 272 16702302377280309618 23559900 14 16773806840308764812 23598291 2 18342463612103298759 25 1 18113898307642448390 2748010 2 17900557966577312672 3082319 5 18342735243183882423 312423 11 18342465862946145871 34934 24 17827916230906212232 474 4 18261395615002715428 57096353 35 18340768259651979974 603831 33 18129656542545977663 63268167 104 18335420179344467097 6992083 37 18198906894493569659 7364860 26 18412261740396551832 7615 1 18272367572747957913 77492 1 18272374165443603499 7832392 63 18339645520888760416 84936 182 18198904901792891976 90525 40 18131071532591552887 9981440 41 17690832780752580592 > <PUBCHEM_SHAPE_MULTIPOLES> 360.47 6.32 2.34 1.28 1.32 0.02 -0.15 -1.11 0.86 -1.18 0.22 1.46 -0.07 -1.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.402 > <PUBCHEM_SHAPE_VOLUME> 193.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3696: Costaclavine