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Showing structure for CHEM005575: ETHYL 2,4,7-DECATRIENOATE
6365780 -OEChem-10091915323D 32 31 0 0 0 0 0 0 0999 V2000 4.0669 0.3736 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -0.2585 1.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -1.5529 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 1.0624 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 -0.6928 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 0.2097 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -1.3254 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 2.3714 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -0.8976 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 0.6206 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.6858 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -0.2582 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.0953 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -0.0617 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -2.6042 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -1.3880 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 0.5250 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 1.2630 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -0.8385 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.3624 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 -1.5409 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5296 2.1964 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 2.9468 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 2.9849 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -0.6913 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 1.3892 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7457 -0.3037 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -0.8903 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 1.2940 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 0.3443 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 2.0094 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.0474 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6365780 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 42 7 13 22 11 31 23 27 21 40 43 29 44 24 36 4 14 50 48 15 10 34 38 9 49 46 30 6 37 5 33 41 17 19 18 2 45 47 26 16 39 20 25 32 28 3 12 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.28 11 -0.15 12 -0.14 14 0.71 19 0.15 2 -0.57 20 0.15 21 0.15 25 0.15 28 0.15 3 0.28 32 0.15 4 0.14 5 -0.29 6 -0.29 7 -0.29 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0061225400000001 > <PUBCHEM_MMFF94_ENERGY> 9.3285 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 18409168809586650023 10354089 29 17167864170877245582 10730089 173 18413673495619538061 10912923 1 17895463817083470643 117890 112 18410572894577950124 12555020 224 14476963401886508045 12596602 18 17385724673665596937 12670543 26 17703796898890221758 13167372 99 18335139800201816316 13288520 33 9583522014673385935 13740256 8 8070021173332075687 13964095 4 18273220802851527372 14123255 352 18410007707326486229 1420 363 12035443930812986122 14251752 14 18272934899658110670 14251764 18 17967813873125209159 14252887 29 14779540158681832794 14729087 3 18342171189840805232 15048467 5 18259984894344660164 15242439 84 17203328944159077838 15501527 16 18411421704912297369 15716309 27 11025796509071477972 15778101 99 18411985754467153663 15880784 105 11314322637240853149 16079462 125 17346306138032183744 167882 2 17916310446172853767 17834072 8 17060339634288088999 17834076 25 18409447011529450686 18785283 64 13696453121559166406 200 152 13326859941429451995 20281389 69 18409727361330172961 20374829 77 9007052470787977471 20526848 3 18408889508175023797 20621476 66 18409735036748194525 20621476 91 11458714949206997361 20645477 56 18130788971541990847 20645477 70 16343432725625032863 21054139 6 11312056539085939556 212847 35 18412820270559678418 21426921 1 18269834375948157047 23402539 116 18272927254057310854 23402655 69 18343862212358370063 23559900 14 15123218983711346226 23590187 135 10737286848545142643 26918003 58 12612750212259533175 270888 7 18268148644423988905 29717793 49 13038912144150327264 441001 317 18342175570670212057 49783359 22 9079119955376017485 5104073 3 16806443790080120800 542803 24 18187361056108249910 57483677 66 10375879566991912980 59345605 10 7853851681194635661 7062679 6 18408608054214096909 7495541 125 10881406434836756726 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 16.35 1.68 0.93 5.66 0.64 0.15 10.39 -1.9 -2.7 0.05 0.73 0.04 -1 > <PUBCHEM_SHAPE_SELFOVERLAP> 519.789 > <PUBCHEM_SHAPE_VOLUME> 171.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005575: ETHYL 2,4,7-DECATRIENOATE
