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Showing structure for T3D2837: Butorphanol
6916249 -OEChem-03112017283D 53 57 0 1 0 0 0 0 0999 V2000 -1.0408 1.6298 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -1.7216 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 -0.2038 -0.1729 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9396 1.0063 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1240 1.3448 -0.8876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7202 0.1025 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0444 0.5865 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 2.2630 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.6136 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -0.2121 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -0.5112 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -1.0531 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 3.5455 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 3.8216 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -1.1810 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -1.2170 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -1.2894 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 0.0160 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9308 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -0.4266 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 -0.8658 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -2.2971 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -1.5438 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -2.4763 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 0.3546 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 0.2409 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.4486 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 2.0995 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 2.4372 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 2.8490 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 2.4685 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -0.5699 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -1.4857 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -2.0109 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -0.8784 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 3.4864 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 4.3934 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 4.1201 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 4.6783 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -2.2067 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -0.9633 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -1.7472 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 2.3189 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 0.6098 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.6751 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 -1.8453 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 -2.9674 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.2696 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -0.4674 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.1753 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 -3.0365 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -3.3493 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -2.5437 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 43 1 0 0 0 0 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6916249 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 -0.14 11 0.27 12 0.14 15 -0.14 16 0.27 2 -0.53 20 -0.15 22 -0.15 23 0.08 24 -0.15 3 -0.81 4 0.14 43 0.4 48 0.15 5 0.28 51 0.15 52 0.15 53 0.45 6 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 4 17 18 19 21 rings 6 10 15 20 22 23 24 rings 6 3 4 5 6 7 11 rings 6 4 5 6 10 12 15 rings 6 4 5 8 9 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0069889900000001 > <PUBCHEM_MMFF94_ENERGY> 79.7946 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.285 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18126270953984078642 10369192 42 16773511196783843696 10764073 3 16986896544035651619 10948715 1 17552917321759229264 11045515 52 18114456833880028764 11101153 10 18334298700067072932 11265709 11 18409735083596838627 11315181 36 12035738579346300838 11578080 2 17968363645829466637 12035758 1 18269849640261505145 12173636 292 17981603758808427412 12403814 3 18272926103338274082 12422481 6 18059311867370484115 12553582 1 18341343274163741726 12633257 1 16988846111216966515 12788726 201 18337129907277958430 13004483 165 18410847750741350714 13134695 92 18267305516082928325 13140716 1 18412833468983941201 13257819 101 14045474288935539603 13540713 5 17698731634069641015 13544653 18 18337668715020099554 13583140 156 17845357861789662810 13965767 371 17482028577680737643 14178342 30 18265618667756740478 14420673 8 17620476810219669598 14787075 74 18115026432838215992 14955137 171 18337964492533643187 15042514 8 18338522919569438193 15099037 37 18341613672794036534 15230672 131 17546459873724044526 15475509 35 17535489315720551979 16945 1 18200330835229397165 17349148 13 17022903415948417162 17980427 23 17203048594922364503 1813 80 18335699489763207582 18393751 57 18122887988738524144 19930381 70 18125427860156302208 200 152 17312819368894658618 20600515 1 18130520703135924463 21041028 32 18410298046688512313 21421861 104 18195550278978702465 21452121 71 18188499093539930110 22112679 90 18336847323894035565 23175994 123 18334009531986237991 23366157 5 17832994119417086253 23402539 116 18260545611031456962 23419403 2 18128514107184363385 23557571 272 18411134693670053238 23559900 14 17556296169096186718 23845131 108 17548424700216357201 312423 11 18187655665791193254 394222 165 17552944105312164585 4340502 62 17555184553775648409 4409770 3 18265886974257895453 5104073 3 18197485252678595882 5845 1 9720399177390068417 6786 2 17403454078997829025 70251023 43 18120638383147289335 90316 7 18341342106101013041 > <PUBCHEM_SHAPE_MULTIPOLES> 477.19 8.19 3.66 1.46 10.27 3.6 -0.22 -8.08 3.36 -2.36 -0.26 -0.51 0.09 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1042.387 > <PUBCHEM_SHAPE_VOLUME> 255.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2837: Butorphanol