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Showing structure for CHEM023649: Euglobal IVa
131750946 -OEChem-03232321493D 71 74 0 1 0 0 0 0 0999 V2000 0.6158 1.8632 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -2.3529 0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 1.6335 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 3.7192 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 -2.3079 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -0.6536 0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4835 -1.8120 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -0.5223 1.5197 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7825 -0.0123 0.6108 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7551 -0.5955 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 1.5056 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2634 -0.9155 -0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0163 -3.0663 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -2.1069 2.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 1.9582 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 0.7491 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -1.1635 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -0.2692 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 2.3933 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 1.1106 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 2.4253 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 1.1052 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -2.3717 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -1.0114 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 1.8596 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 1.7512 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2642 0.5726 -1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -3.6752 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -2.5054 -3.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -0.3705 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 1.0091 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 3.1894 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -1.1333 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -0.7290 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 0.1460 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.0316 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -0.9794 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -1.3182 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -1.8639 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -3.8020 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 -2.8811 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -3.5137 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -2.6352 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -2.7457 3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.2043 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 1.1705 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 2.8024 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 1.5439 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4614 0.6938 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -0.2735 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.3540 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 2.1747 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 3.4557 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 2.2528 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 3.5193 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 2.1883 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -2.2098 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 2.0820 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2474 0.9633 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -0.5205 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 0.8539 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -3.8398 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -3.7038 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -4.5290 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -2.6897 -3.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -3.3357 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -1.5936 -4.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -2.6695 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 3.7971 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 -0.5948 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 2.5978 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 24 1 0 0 0 0 2 68 1 0 0 0 0 3 31 1 0 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750946 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 24 7 16 17 8 48 43 39 63 49 57 6 13 32 38 35 14 61 55 20 9 26 15 33 36 53 22 21 12 34 40 56 1 51 64 42 11 10 60 59 31 28 5 54 23 50 47 37 3 45 30 58 41 25 27 29 62 44 18 46 19 52 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.36 10 0.09 11 0.28 12 0.14 13 0.09 14 0.09 16 0.14 18 -0.14 2 -0.53 20 0.08 21 0.14 22 -0.28 24 0.08 25 -0.29 26 0.09 27 0.14 3 -0.53 30 0.09 31 0.08 32 0.42 33 0.42 34 0.1 35 0.1 4 -0.57 5 -0.57 58 0.15 6 -0.19 68 0.45 69 0.06 7 -0.19 70 0.06 71 0.45 8 -0.19 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 23 28 29 hydrophobe 3 7 13 14 hydrophobe 6 1 9 11 12 18 20 rings 6 18 20 24 26 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 17 > <PUBCHEM_CONFORMER_ID> 07DA5C2200000002 > <PUBCHEM_MMFF94_ENERGY> 122.316 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.702 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18340784653980349097 11488393 25 17772481088022632662 11578080 2 16516224294282619174 11828532 37 17244151741779901483 12293681 25 18195546813172683735 12422481 6 18410860957918519953 12633257 1 18337686234165047507 13140716 1 18410019857092530755 133893 2 17273155500065403903 13402501 40 18334294263006919569 13583140 156 18334576884175402320 13911987 19 17988370389483746381 140371 6 18269001881766883568 14790565 3 17396434165802079668 17138139 8 16628524074047939927 17349148 13 18271526390555356681 1813 80 15068340146138784502 20028762 73 17917419900406677270 21033648 144 18409729607914924045 21033648 29 16805868620717980109 21279426 13 18114460080848664267 21987440 362 16955614249073645101 22121540 332 16301168512793171551 23559900 14 18334292054939919264 23569917 315 17632574950548559911 3380486 145 18265349455037864737 350125 39 18334863874423338760 4015057 19 18410565215345847329 4093350 32 17773594915445649433 59554788 248 18130797784171245958 9709674 26 18260552250865994600 > <PUBCHEM_SHAPE_MULTIPOLES> 649.78 11.11 4.06 2.09 2.03 0.26 -1.07 -3.5 1.01 -2.19 -1.15 1.25 2.06 1.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1378.854 > <PUBCHEM_SHAPE_VOLUME> 361.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023649: Euglobal IVa
