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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4059: Senecionine
5280906 -OEChem-10201908303D 49 51 0 1 0 0 0 0 0999 V2000 -0.8540 0.9705 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.8548 -0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -1.6787 1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 2.8117 -1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -2.8754 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -0.1895 0.3268 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7098 -0.5746 -0.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0151 0.7338 -1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0940 1.7709 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 1.2617 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -1.6830 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -0.9619 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -1.9042 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -2.5046 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 0.0525 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5913 -1.4684 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7464 0.7956 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 2.0242 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.0794 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -2.1513 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 0.7334 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -2.2200 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 3.2956 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 3.5371 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -0.9638 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.7225 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 1.7652 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 2.7896 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 1.5519 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 1.6797 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -1.5193 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1315 -0.3424 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.6794 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -3.5095 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -2.6487 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 0.1584 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.9376 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 0.1672 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 0.3036 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 1.8008 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 0.6345 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -3.3045 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 -2.0106 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -1.9675 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -2.6343 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 4.1819 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 4.5239 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 2.8209 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 3.5378 2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 45 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280906 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 12 10 5 6 4 13 11 8 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 10 0.27 11 -0.28 12 0.41 13 -0.29 14 0.42 16 0.34 17 0.14 18 0.71 19 -0.12 2 -0.43 20 0.66 23 -0.29 24 0.14 3 -0.68 33 0.15 4 -0.57 45 0.4 46 0.15 5 -0.57 6 -0.81 7 0.41 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 7 11 12 13 rings 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050948A00000001 > <PUBCHEM_MMFF94_ENERGY> 55.0648 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.922 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18113628876002715795 10382601 240 18120089739502415480 104564 63 17909557151085579590 10675989 125 16823880558227733444 10759866 29 17750810835157797846 11112241 14 17058912550422555640 11370993 70 17983004849843668561 12011746 2 18336270063642236855 12054548 360 18408326579405846950 12422481 6 18195501866671896968 12506688 2 18338519638420366668 12553582 1 18196371416348202904 12633257 1 18262242093101223843 12788726 201 17620757185003406464 128993 33 18267590289182922625 13140716 1 18338226167309841704 13402501 40 18263926544930651125 13533116 47 18342462577907912249 14178342 30 18049999188735912113 14223421 5 18267305520061241435 14251745 187 18335702762417400616 14386348 128 18337112374905010063 14713325 29 16383422273387279228 14955137 171 18055946241204088059 16945 1 18201155558981122342 19591789 44 18193841672427171284 20691752 17 17972309887318303518 20905425 154 17975691693117341199 21141583 151 18268717121382674070 21731228 192 17836643402519753528 22721475 48 18409730625431315469 2334 1 18409165545253392566 238 59 18125126481830883605 2748010 2 18335411421916771789 3524813 1 18410577309482518509 5939293 188 18342453708072283226 6287921 2 18050581925344709519 81228 2 17694504737129787208 9862522 239 17693633211098604952 > <PUBCHEM_SHAPE_MULTIPOLES> 459.58 6.38 4.2 1.38 1.31 1.29 -0.16 -0.04 -0.81 -2.7 -0.57 0.02 0.2 1.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 968.703 > <PUBCHEM_SHAPE_VOLUME> 258.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4059: Senecionine