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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM029728: 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide
14379074 -OEChem-03242307593D 56 59 0 1 0 0 0 0 0999 V2000 1.3013 -1.7444 -1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 0.0806 -2.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 2.4540 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.7248 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -0.5133 0.8479 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3750 0.3003 -0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5789 -0.2917 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -2.0065 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 1.7684 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.2281 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -2.1663 -0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1456 0.1319 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 1.9476 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -1.2208 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -0.4286 -1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -0.9698 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -0.8647 2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 1.1241 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 -1.5877 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -0.5878 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 0.7584 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 -0.9750 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 -1.8414 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -1.6873 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 3.2574 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 2.1099 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 -0.1309 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -2.3139 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -2.6704 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 2.2957 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 2.2827 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 1.4067 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.6853 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -3.2036 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 1.6002 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 3.0175 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 -2.0599 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -0.6367 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -0.7413 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -1.9490 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -0.6665 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -0.4146 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -2.6373 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -0.0853 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -2.8145 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 -2.0264 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -1.3411 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 -1.0722 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 -1.8744 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 -2.6522 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 2.6720 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 3.9833 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 3.8159 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 1.2452 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 2.7959 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 2.6308 2.0437 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 15 2 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14379074 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 7 1 5 3 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 11 0.42 12 -0.14 14 -0.14 15 0.66 18 0.08 19 -0.15 2 -0.57 20 -0.14 21 0.08 22 0.14 25 0.28 26 0.28 3 -0.36 4 -0.36 43 0.15 6 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 22 23 24 hydrophobe 3 7 16 17 hydrophobe 6 12 14 18 19 20 21 rings 6 5 6 7 9 10 13 rings 8 1 5 6 8 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 00DB684200000002 > <PUBCHEM_MMFF94_ENERGY> 117.7735 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.635 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18040155110903225458 10646746 165 18272935981509860378 10906281 52 18337964480001454159 11578080 2 17560808667261999793 11796584 16 16661193875839499795 12166972 35 17749381620328342079 12236239 1 17822292401029581478 12403259 226 18412538787003647308 12403259 415 17489867146440900266 12403260 363 18341606044562691278 12422481 6 18340217293279793881 12553582 1 18338532940408914039 12633257 1 18265044748008400680 12839892 36 18270665524374617794 12892183 10 18189036677843639642 13140716 1 18267031557378022627 13224815 77 18334023786992807689 13583140 156 17532649238113847419 14081887 123 18131633357506012369 14178342 30 18341618053718590553 14223421 5 18338230453702728256 14787075 74 17607523836681968570 15196674 1 18411134744703446992 16945 1 18262783074439181418 17349148 13 18259980492098399919 17492 89 18333725793282473834 20691752 17 18187938260994686681 20715895 44 17899398815282279933 21069387 34 16443343169776527187 21267235 1 18408890658756682842 22182313 1 18129665188262507567 2334 1 18411146831379455015 23402539 116 18270104816805347911 23419403 2 17827322713676132309 23557571 272 18060422404290097811 23559900 14 18057892337893130406 2748010 2 17689155612717752741 312423 11 18261122888742264581 350125 39 18411982455758339992 4340502 62 15123512566068833599 495365 180 17059211415415658029 5104073 3 18410288103760088760 5283173 99 17897423057337815885 7097593 13 17753599153316155786 84936 31 16343149021865782902 90316 7 18260260815807896237 > <PUBCHEM_SHAPE_MULTIPOLES> 511.59 8.68 2.87 1.65 3.41 1.6 0.1 -1.85 -3.02 1.5 0.09 -0.93 -0.26 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1112.157 > <PUBCHEM_SHAPE_VOLUME> 278.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029728: 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide
