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Showing structure for CHEM043234: 5-ethyl-2,8-dimethyl-5-[(propan-2-ylideneamino)oxy]-4,6-dioxa-3,7-diaza-5-silanona-2,7-diene
87196091 -OEChem-10101914583D 41 40 0 0 0 0 0 0 0999 V2000 -0.0041 0.5371 -0.4196 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 0.8616 0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -1.0805 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 0.8637 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 0.6040 -0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.9078 0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 0.6083 -0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.6141 -1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 3.1169 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -3.1612 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 0.8552 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 0.8612 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 1.3644 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -3.5053 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -4.3038 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 0.6786 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 1.3528 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 0.6408 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 1.3583 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 1.3567 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 3.6558 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 3.4285 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 3.4302 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 2.3040 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 1.5190 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 0.6118 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 0.3163 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -0.0455 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 0.6398 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 1.5009 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 2.3251 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 1.5843 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 0.2774 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -0.0965 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -4.5920 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -3.1081 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 -3.1104 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -4.9150 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -3.9174 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -4.9166 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 1.6384 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 11 2 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 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 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 41 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87196091 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 69 66 36 40 49 53 73 7 39 52 67 55 15 70 47 65 20 51 34 14 24 25 62 18 71 60 75 37 56 16 30 61 54 58 35 22 74 5 19 63 57 72 10 50 29 45 43 64 46 12 23 44 8 38 17 9 11 6 32 59 33 48 27 41 21 42 31 13 28 4 2 26 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 0.97 10 0.33 11 0.33 12 0.33 13 0.06 14 0.06 15 0.06 16 0.06 17 0.06 18 0.06 2 -0.23 3 -0.23 4 -0.23 5 -0.51 6 -0.51 7 -0.51 8 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 5 acceptor 1 6 acceptor 1 7 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_CONFORMER_ID> 053281BB00000001 > <PUBCHEM_MMFF94_ENERGY> 32.7613 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18264779752879103355 10756046 70 17823424974909498820 10906281 52 17750249027781942909 11322862 65 18412824716083074750 11578080 2 17905057949526599109 12788726 201 17762902460348287886 13083527 12 17973988575607906491 14178342 30 18266481879000146641 14787075 74 17773866683416729345 14863182 85 18336282171197196695 14943834 7 17612602532245780508 15309172 13 18409721846676690680 15502708 68 18340205176591547235 15775530 1 17612584527758810477 18915476 22 18120075196790734445 20600515 1 16534201540644762146 21054139 6 18270671082969303247 21524375 3 18202563964519656968 22224240 67 18413106178174773057 22956985 138 17899693462159134122 23419403 2 17695395504546494510 23558518 356 17980470484104854477 23598291 2 17825955011563364084 3250762 1 17540808400086462037 633830 44 17847061060302511537 6992083 37 18189612924504307428 7364860 26 18056486041130790047 81228 2 18048856783438335122 > <PUBCHEM_SHAPE_MULTIPOLES> 356.09 7.06 4.37 1.73 0.1 7.01 -0.02 -5.32 3.44 0 -0.97 -0.06 -0.77 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 659.402 > <PUBCHEM_SHAPE_VOLUME> 226.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043234: 5-ethyl-2,8-dimethyl-5-[(propan-2-ylideneamino)oxy]-4,6-dioxa-3,7-diaza-5-silanona-2,7-diene
