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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4064: Lycorine
72378 -OEChem-10201908303D 38 42 0 1 0 0 0 0 0999 V2000 -1.1415 -1.8541 -1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -2.6628 1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -1.5661 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 0.7513 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 1.8640 0.3512 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6817 0.6057 -0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8569 -0.5173 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1433 0.4391 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -1.8525 -0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5123 2.7328 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 1.8010 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.1576 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 2.3304 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -2.0403 -0.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9908 1.2246 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -0.7674 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -1.1427 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 1.5856 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -0.7416 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.5808 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 -0.6131 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 0.6982 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.5558 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 -2.6942 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 3.1254 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 3.5788 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 2.0441 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 1.8737 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 3.1529 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 2.7059 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 -2.7057 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -0.8487 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -2.1936 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 2.6241 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -2.7174 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -3.5345 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 -0.8540 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -0.7037 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72378 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 0.27 11 0.14 12 -0.14 13 0.41 14 0.42 15 -0.14 16 -0.29 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.56 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.36 5 -0.81 6 0.41 7 0.14 8 -0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 5 3 4 19 20 21 rings 5 5 6 8 10 11 rings 6 12 15 17 18 19 20 rings 6 5 6 7 12 13 15 rings 6 6 7 8 9 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00011ABA00000001 > <PUBCHEM_MMFF94_ENERGY> 57.0509 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.269 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18408877439052885642 10319926 262 18197473205305386626 10411042 1 18122343746893153051 10493431 412 18126011473123414505 10616163 171 18411420605058142086 10906281 52 18270133331378062509 10967382 1 18194964041485644657 11578080 2 17344892217270500521 11680986 33 18267857466504038609 12011746 2 18410848846559105789 12553582 1 18051122897939973243 13140716 1 18411986887853470337 13221675 6 18410571790628969162 138480 1 16320903414987173641 14790565 3 17979643329255096545 15042514 8 18409173212239377921 15196674 1 18410573976957330832 15209289 33 18113621204794999186 15442244 35 18409728431008975696 15536298 74 18341891918134792664 16752209 62 18341879788862136711 16945 1 18408322160037597001 17492 89 18409168831289015522 17804303 29 18342177769160977400 19591789 44 17689155608496371882 200 152 18059849571701279045 20510252 161 18200876175717106889 20602899 9 16343690033263516767 20775438 99 16689586723654928687 21267235 1 18410019852781998627 21634736 98 18336549429705732348 221490 88 18336270162289314888 22182313 1 18059030383730206911 2334 1 18266738163260325857 23402539 116 18272359846128387301 23557571 272 18343591724419432716 23559900 14 18270114605399578266 2748010 2 18124020493498205353 335352 9 18266740190553676100 34934 24 18335133151069975408 350125 39 18411141342232357409 4214541 1 18410292484790201496 474 4 17386576885466524756 4921388 177 16371016242629322451 5104073 3 18411416211649289136 54173680 148 18409450314664977129 559249 180 18265327310049764634 58051976 100 18409451375506321980 69090 78 18341045216402456364 7097593 13 17827060832514474650 8809292 202 18335140907733413283 90525 40 18272932730262003999 9709674 26 18341898446237201902 > <PUBCHEM_SHAPE_MULTIPOLES> 403.71 8.16 2.84 0.78 7.37 0.2 -0.11 -1 0.37 -2.5 0.12 -0.32 -0.35 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 911.481 > <PUBCHEM_SHAPE_VOLUME> 212.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4064: Lycorine