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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB023125 (Withanolide)
53477765 -OEChem-03232313443D 72 77 0 1 0 0 0 0 0999 V2000 4.6301 1.8626 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 0.9106 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 0.4565 2.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -2.8016 -0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -0.2564 1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5001 -0.3393 1.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 0.9878 0.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9265 0.7062 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5924 -0.4557 -0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1548 -0.5612 0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5079 0.9643 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3050 0.0404 0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2004 1.9249 -0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7310 1.9392 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 0.2997 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7268 -1.4720 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -1.3858 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 2.2735 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 1.8287 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 0.5957 -0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4363 -0.8386 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -1.7917 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 0.4234 2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 -0.1941 0.8884 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8697 -0.7367 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 -1.8214 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 0.1684 0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8069 -1.7047 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -0.5064 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 -0.2487 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -0.2200 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -0.0586 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 -0.2456 -3.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2043 0.2567 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 1.3458 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -0.7319 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 0.5806 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 2.6070 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 2.9642 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 1.6716 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -0.1822 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -2.4981 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -1.3219 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -2.1096 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -1.7186 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 2.8696 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.8903 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 2.3955 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 2.0631 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 1.3370 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -1.8318 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -0.8119 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 -0.0914 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -0.3242 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 0.4772 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 1.4084 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 -0.8133 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4806 -2.7592 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 1.2576 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 -2.1196 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -2.2565 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -1.9490 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 0.9516 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 1.3391 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 -1.5926 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 -0.1023 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 0.6456 -3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 -0.2716 -3.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 -1.1299 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8280 -0.6399 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 0.6539 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6239 1.0238 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 2 63 1 0 0 0 0 3 24 1 0 0 0 0 3 64 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 31 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477765 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.3 10 0.16 13 -0.05 14 0.09 2 -0.68 20 0.51 22 0.49 24 0.28 25 -0.29 26 -0.14 27 0.28 29 0.14 3 -0.68 30 -0.28 31 0.71 32 -0.12 33 0.14 34 0.14 38 0.1 4 -0.57 5 -0.43 57 0.15 58 0.15 6 -0.57 63 0.4 64 0.4 8 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 5 11 12 15 18 19 rings 6 5 27 29 30 31 32 rings 6 7 9 11 12 16 17 rings 6 8 10 20 22 25 26 rings 7 1 7 8 9 10 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0330018500000001 > <PUBCHEM_MMFF94_ENERGY> 126.2671 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.994 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 17418094317177133407 11135926 11 18410292502281768287 12166972 35 18060421313527011504 12236239 1 17918278644725845473 12516196 113 18411139142755317361 12596602 18 15841263818031750458 12838862 33 18261943146746321552 13533116 47 18131352994946748202 1361 2 18343586222582819966 13782708 43 14476952398533775271 13811026 1 18333448720583196908 13835254 42 18130791093272212232 14068700 675 16702299070867492617 14170010 4 18410295818075122420 14675020 138 17749654273769151600 14840074 17 18272930514407168967 14856354 85 16702019795109287637 15119646 104 18131072619291871935 15131766 46 15721386376928609670 15183329 4 18335416864130660183 15198563 99 18114743716205547269 15419008 47 17530962492983355533 15439362 3 16300660779408910372 15799311 1 16559040393211581223 18608769 82 16660650687483859171 20028762 73 18059855035143026910 21033648 29 16950841526531658300 21223535 225 18189334581018165941 21267235 1 18335431148601146961 21792961 116 17385446483779555314 22061861 79 18260266348057537511 221357 26 18409732837983226396 23516275 137 16987182490306524847 23522609 53 17274002270422408273 23559900 14 18261114122951689288 23569914 152 17253964491344931215 23569943 247 18200032820514055747 24771750 20 17609234681012227221 249057 3 18334016124396800126 255183 451 17985277270718930598 3004659 81 18186523211120658924 3009799 131 17967531272418732621 3633792 109 18412265004434527345 4015057 19 18339080501172799745 4073 2 17168433786356140801 4098825 35 18339641140755497677 4325135 7 18131632283510779158 57816373 69 17203052876947139838 59755656 215 18040151803709672870 6081469 158 17822011974510402526 > <PUBCHEM_SHAPE_MULTIPOLES> 664.49 21.07 1.96 1.77 14.85 0.17 0.42 -1.75 6.98 -2.71 0.19 2.28 -0.26 1.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1449.456 > <PUBCHEM_SHAPE_VOLUME> 358.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023125 (Withanolide)
