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Showing structure for T3D4026: (+)-Calycanthine
264115 -OEChem-03252308213D 52 57 0 1 0 0 0 0 0999 V2000 1.6931 -2.0481 1.5192 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6931 -2.0478 -1.5199 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6281 0.5252 1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 0.5256 -1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -0.7656 0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3014 -0.7654 -0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9462 -0.7667 1.6817 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9461 -0.7663 -1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2033 -2.0238 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -2.0233 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 0.4605 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 0.4609 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -2.1969 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -2.1972 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 1.0371 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 1.0369 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 0.9914 2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 0.9922 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -2.1796 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -2.1781 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 2.1659 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 2.1659 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 2.1029 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.1037 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 2.6954 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 2.6950 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -0.7840 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.7832 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -1.9753 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -2.9413 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -2.9409 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -1.9745 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -3.2009 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -1.4936 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -3.2013 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -1.4942 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 0.9008 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 0.9011 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 0.5495 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 0.5505 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -3.1553 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -2.1303 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -1.4009 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -2.1283 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -1.3994 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -3.1537 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 2.6351 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 2.6353 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 2.5069 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 2.5081 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 3.5643 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 3.5639 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 264115 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.81 11 -0.14 12 -0.14 13 0.27 14 0.27 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.27 2 -0.81 20 0.27 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.87 37 0.4 38 0.4 39 0.15 4 -0.87 40 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 6 0.14 7 0.64 8 0.64 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 cation 1 2 cation 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 1 5 6 7 10 13 rings 6 11 16 17 22 23 26 rings 6 12 15 18 21 24 25 rings 6 2 5 6 8 9 14 rings 6 3 5 6 7 12 15 rings 6 4 5 6 8 11 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 000407B300000001 > <PUBCHEM_MMFF94_ENERGY> 109.7541 > <PUBCHEM_FEATURE_SELFOVERLAP> 64.212 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17545661854875814701 10863032 1 14689516694774662806 10948715 1 17978552776859735461 11244481 83 17536633666241881793 11421498 54 18120658191404446643 11578080 2 16753170157442506369 11640471 11 18410854360622425889 12403814 3 17199705035285053348 12423570 1 12948915682607660161 12788726 201 18201717414203173245 13009979 54 18196623316101225882 13134695 92 17462293425893015513 133893 2 17894623769178342894 13965767 371 16903824961844629673 14142880 1 18193573378394277997 14817 1 14441442952843838228 14955137 171 17905074485318935058 15664445 248 17270308035880153845 16945 1 17834444190143150407 18981168 100 17560534935773830113 21330990 113 16625511450478424471 21524375 3 18122660272649398053 21756936 100 17464576295965000692 229495 10 17340175277975082270 23419403 2 16395690357203467874 3493558 16 17690225643679907424 350125 39 18194430894146662571 35225 105 17906494164930538824 394222 165 16591933524817781680 497634 4 17767358524137658714 5845 1 13407379411604275755 68419 9 18343580750292688066 6992083 37 18050824655442710938 70251023 43 18270687574684357990 81228 2 17690873432222313080 > <PUBCHEM_SHAPE_MULTIPOLES> 515.14 4.43 3.55 2.71 0 0.15 0 2.03 0 0 0 0 -0.5 -3.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.776 > <PUBCHEM_SHAPE_VOLUME> 256.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4026: (+)-Calycanthine