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Showing structure for T3D0961: Dimetilan
12572 -OEChem-10171906593D 33 33 0 0 0 0 0 0 0999 V2000 1.7582 -0.4033 0.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 0.7856 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 1.1341 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 0.3582 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -1.2615 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 -0.5288 0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -0.6096 0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 1.6462 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 1.5686 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -0.0055 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 0.2068 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 2.8329 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -1.9920 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 -1.8572 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 0.1264 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 -0.1975 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 -1.8033 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 2.4055 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 3.1105 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 3.6940 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 2.6562 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -1.5400 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -3.0261 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 -1.9717 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -1.1886 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 -2.0269 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -2.8081 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -1.0115 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 0.0092 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 0.6993 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 -1.6269 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -2.6429 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -2.0552 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 10 2 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12572 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 100 87 84 25 82 88 15 39 90 6 51 43 64 94 97 69 72 28 101 58 16 46 93 32 89 55 38 34 71 99 56 12 62 26 45 13 5 57 80 66 18 65 76 60 61 50 22 54 102 83 2 41 33 53 67 75 86 52 70 31 74 29 10 63 95 35 23 79 4 85 11 27 14 24 98 77 48 96 42 37 59 3 36 81 40 73 47 19 21 91 7 49 30 20 8 78 9 92 68 44 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.21 10 0.64 11 0.35 12 0.18 13 0.3 14 0.3 15 0.78 16 0.3 17 0.3 18 0.15 2 -0.57 3 -0.57 4 0.56 5 -0.66 6 -0.71 7 -0.66 8 -0.33 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 5 4 6 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000311C00000001 > <PUBCHEM_MMFF94_ENERGY> 50.1226 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410852157472689835 10616163 171 18412547587133427374 11046707 91 18272087210051784251 11769659 78 18411696608030038368 11806522 49 18333450958857244120 12032990 46 18337674229989891515 12553582 1 18340476867707084847 13167823 11 18409448047233831890 13288520 33 18412548720972755239 13583140 156 17630581485080868674 14123260 362 10737281312163837511 14576447 43 18261392278177071310 15342816 4 18340493386098194470 17492 89 18336828585390118698 17804303 29 18131634504019492089 17834072 33 18334581227062338108 18186145 218 16515402992849909424 18915474 69 18335138717506008810 19141452 34 18060422421818081311 19422 9 18409453608720270257 200 152 18187362142750657058 20281475 54 18409729564537424680 20645477 70 14924219375312053432 20871999 31 18260539035705110463 21267235 1 18338527424985149203 21339142 126 18337110073251250433 21426921 1 18338235968430680564 22485316 2 18412823577689582472 22646028 1 18334855005014730946 23402539 116 18333448738079557854 23402655 69 18114743729216256076 23557571 272 17988368053126818068 23559900 14 18412255151806372336 23596394 208 14851879202316973698 23598288 3 18338790096610446743 351380 3 18412828018580843174 465052 167 18124888012984939991 5104073 3 18342458157537122544 559249 180 17973436603632864466 57096353 35 18114189635727823446 573450 72 18189607259895819656 58051976 100 18410575046098193732 603831 33 18260823787546929314 633830 44 16444485472648984096 7970288 3 18339076124469976995 9709674 26 18335148553266219826 > <PUBCHEM_SHAPE_MULTIPOLES> 312.32 9.3 2.37 0.91 7.69 0.66 -0.2 -5.08 -0.14 -2.15 -0.18 -0.12 -0.34 -0.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 633.737 > <PUBCHEM_SHAPE_VOLUME> 185.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0961: Dimetilan