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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004542: Dinocap
71312641 -OEChem-10091907443D 50 50 0 1 0 0 0 0 0999 V2000 1.2545 -1.2925 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 0.3667 3.2271 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3775 0.7454 1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 4.2444 -1.3637 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0174 4.8577 0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -0.8559 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 0.6873 2.1257 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4115 3.9764 -0.3994 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4696 -0.7497 -1.8719 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0043 -0.9139 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -1.2309 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -1.2932 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 0.3204 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -1.6381 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -0.4625 -3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -1.6907 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -0.0009 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 1.6381 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 0.9953 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 2.6345 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 2.3130 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8272 -2.0580 2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 -1.6102 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -3.0293 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -3.4340 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -2.5193 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -1.7259 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -1.7219 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.0044 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 -0.4675 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -2.1880 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -2.0464 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 -0.3278 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 -0.8964 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -2.6085 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -0.3559 -3.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.2856 -3.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 0.4539 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6381 -0.7161 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5819 -2.4213 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 1.8759 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 3.0748 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 -3.0457 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 -1.3282 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9201 -2.0800 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -3.7150 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -4.4785 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -2.3286 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 -1.5768 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 -3.0018 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 23 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 4 2 -1 4 -1 7 1 8 1 M END > <PUBCHEM_COMPOUND_CID> 71312641 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 125 16 52 39 86 10 122 92 8 91 118 149 124 24 53 2 25 156 154 33 116 64 145 164 88 76 89 15 29 130 100 22 27 56 139 62 68 19 34 140 32 9 6 65 108 136 148 82 74 40 161 7 105 31 20 132 28 42 165 38 137 51 157 61 13 14 128 150 58 23 30 129 167 123 138 47 41 12 160 75 163 81 21 114 69 80 147 131 120 93 37 66 107 59 54 60 36 159 155 133 49 141 63 97 135 134 158 78 142 166 113 57 26 85 126 153 112 72 143 35 152 96 87 73 151 101 95 71 48 106 4 77 44 115 79 110 5 46 121 168 102 55 94 162 119 111 169 146 84 90 103 144 127 70 3 117 83 98 99 11 67 109 18 17 104 43 50 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.23 13 -0.14 17 0.08 18 -0.15 19 0.13 2 -0.52 20 0.13 21 -0.15 23 0.71 24 -0.14 25 -0.29 26 0.14 3 -0.52 4 -0.52 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.52 6 -0.57 7 0.91 8 0.91 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 15 hydrophobe 1 2 acceptor 1 2 anion 1 22 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 3 12 14 16 hydrophobe 3 9 10 11 hydrophobe 6 13 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0440250100000001 > <PUBCHEM_MMFF94_ENERGY> 70.2355 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.16 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 17987499572179644298 10764073 3 17558276423247968985 11578080 2 15835578221834394674 12633257 1 18119798364884985251 12788726 201 17834934400915659935 13149001 5 17124756550954163220 13965767 371 17417814002094592263 15475509 84 17632302215998107467 20600515 1 17749657567265229162 20645476 183 17475501786442625732 20739085 24 18201440310986530271 22182313 1 17700378466153539394 24941158 1 17829359078251828515 2748010 2 17698683023154738972 3380486 145 17983540178788426381 3552219 110 18059030418886289586 3759504 43 17547283407230361684 56616090 278 17981067489581849509 59444896 2 17696239994138577992 621550 5 17967814942598570415 6823239 73 15792585222009502419 81228 2 17834916881391021436 > <PUBCHEM_SHAPE_MULTIPOLES> 489.89 9.76 4.97 2.45 17.16 6.18 -0.06 -14.47 -6.12 -2.19 0.11 0.28 0.1 2.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 996.083 > <PUBCHEM_SHAPE_VOLUME> 284.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004542: Dinocap
