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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM023104: (-)-Thebaine
408120 -OEChem-03232321013D 44 48 0 1 0 0 0 0 0999 V2000 1.6014 1.0890 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 3.6409 0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -0.4401 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -1.5658 -0.5684 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6847 0.2059 -0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7288 0.1834 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.1899 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1877 1.4803 -0.6225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3262 -0.2015 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -0.7443 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -2.2724 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -1.4958 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 -1.9403 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -0.2108 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 2.5238 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 1.2240 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 2.4005 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -2.6938 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.7886 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -0.9375 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -2.2021 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 4.6328 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -0.6976 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -1.2123 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 1.9417 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -0.3325 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 0.6109 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -3.2590 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -2.3564 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -1.6288 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -2.3559 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 1.1800 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 3.1834 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -3.6417 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 0.2806 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -0.9063 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 -1.1574 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -2.7984 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 5.4986 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 4.9627 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 4.2860 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 -0.2384 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -0.2562 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -1.7750 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 408120 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 8 5 6 2 7 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.08 15 -0.06 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 38 0.15 4 -0.81 5 0.28 6 -0.28 7 0.41 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 5 8 10 14 rings 6 10 13 14 18 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 00063A3800000001 > <PUBCHEM_MMFF94_ENERGY> 93.6477 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.649 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17250921494109427613 10863032 1 18264758866621921759 10871710 139 18337968778810537100 10948715 1 16826419321521096401 1100329 8 18265073464053908865 11578080 2 17771870975286346473 12423570 1 11142477774233375853 12553582 1 18408891719718898754 12788726 201 18192425277589797056 13004483 165 18268412556493001043 13027679 85 18335147521893293683 13132413 78 18412262801227152105 13140716 1 18335151898981939848 13681431 1 18055326266526636293 13965767 371 17265010223675027041 14178342 30 17615384992886930730 14617773 55 18194951951005299370 14955137 171 18268172957627118891 15230672 131 17253148040197148412 15852999 172 16967135378158513367 15906896 17 17621017782207050639 16945 1 18113612425982228399 18393751 57 17699540827535733090 19765921 60 17551226702773086693 200 152 18409441488233442430 20600515 1 18122876932427249594 21029758 11 18410572920163131030 21197605 99 17400655822633828289 21524375 3 17478044960695029224 21731228 192 17188126795539813384 22112679 90 18202014230323140661 2334 1 18338525243368466808 23388829 49 18410295782987383890 23419403 2 17771306942874604729 23559900 14 18123468542792576880 238 59 17618759784729651503 2748010 2 17537720275698528403 34934 24 18338803290797654097 350125 39 17468485166742512706 5845 1 16626538321060585725 598444 67 16179615770990483865 7471813 234 17987785445302781255 81228 2 18270405983695180416 9981440 41 17046532229344366937 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 5.21 4.11 1.42 3.71 5.4 -0.27 -3.11 -1.54 -0.48 0.68 -0.57 -0.26 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1014.729 > <PUBCHEM_SHAPE_VOLUME> 236.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023104: (-)-Thebaine