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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM022640: Zafirlukast metabolite M5
71549171 -OEChem-10191918093D 75 79 0 0 0 0 0 0 0999 V2000 4.6450 2.7690 1.1329 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -4.3093 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -2.3201 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6450 1.8212 1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 0.6457 -3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 2.0279 -1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 3.6365 0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 2.9879 2.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 1.9588 1.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -2.7547 0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 2.6814 0.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -4.7569 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -6.2744 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -4.4855 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -6.7538 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -5.5937 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -3.0467 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 0.6544 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 1.8951 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.7207 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 -1.5863 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 2.2848 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8449 2.6757 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -0.5220 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 -0.3352 2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 -1.4921 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 2.2834 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4178 2.4471 1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 1.4634 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 3.1146 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 1.4747 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 2.3058 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 3.1257 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 2.3183 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 1.1072 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 0.0438 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -0.1587 -3.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 0.8687 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -1.2578 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 0.2648 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 -0.4331 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 -1.4964 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 -4.3210 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -6.6727 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -3.4968 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -4.5755 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -6.6140 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -5.2494 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -7.6575 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -6.9994 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -5.8891 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 3.2942 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 1.6250 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.4920 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1879 3.6777 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.5461 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7392 -0.2703 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 -2.3234 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1469 2.2123 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5120 3.5305 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 3.7689 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 0.8535 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 3.8091 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3190 2.1644 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 2.7770 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -0.7469 -4.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -0.8738 -3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.4541 -4.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 1.6746 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 -2.0988 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 0.8431 3.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 0.7285 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.6911 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4187 -0.6192 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 -2.5099 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 64 1 0 0 0 0 5 29 1 0 0 0 0 5 37 1 0 0 0 0 6 34 2 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 54 1 0 0 0 0 11 34 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 48 1 0 0 0 0 16 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 56 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 2 0 0 0 0 27 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 63 1 0 0 0 0 35 36 1 0 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 39 42 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71549171 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 142 140 90 21 128 36 119 28 92 157 59 89 24 80 124 208 158 131 123 16 25 146 145 205 47 141 67 151 168 180 149 102 211 129 190 126 172 74 76 148 202 197 200 133 195 77 84 169 40 139 132 121 154 216 147 213 57 210 182 184 176 183 198 191 107 217 71 163 113 7 181 51 99 114 125 164 193 27 214 207 30 44 2 115 68 54 221 143 185 8 61 171 138 222 63 81 82 50 196 153 177 100 136 144 209 5 95 178 204 78 33 175 93 218 94 105 189 194 120 62 162 179 130 201 137 219 159 96 64 72 88 3 134 161 58 165 112 150 220 48 122 188 104 86 215 42 167 106 49 46 26 186 23 173 118 152 91 37 187 75 12 87 101 60 192 14 116 41 212 32 39 9 20 160 38 66 35 108 70 18 13 83 17 79 45 56 52 127 206 34 117 65 103 203 166 10 109 53 199 97 4 135 11 98 55 43 110 19 174 85 22 73 1 15 111 155 31 29 170 156 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 51 1 1.45 10 -0.55 11 -0.79 12 0.28 17 0.78 19 -0.18 2 -0.43 20 -0.15 21 0.12 22 0.32 23 -0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.54 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 -0.15 34 0.72 35 -0.01 36 -0.14 37 0.28 38 -0.15 39 -0.15 4 -0.68 40 0.14 41 -0.15 42 -0.15 5 -0.36 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.4 65 0.42 69 0.15 7 -0.65 70 0.15 74 0.15 75 0.15 8 -0.65 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 12 13 14 15 16 rings 5 9 18 19 20 23 rings 6 18 20 21 24 25 26 rings 6 27 29 30 31 32 33 rings 6 35 36 38 39 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0443C0F300000006 > <PUBCHEM_MMFF94_ENERGY> 104.6676 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.235 > <PUBCHEM_SHAPE_FINGERPRINT> 10462674 125 17115484789924050390 10462674 296 17689430916591284898 10928967 22 17969484082996272354 12422481 6 18113340799566020153 12677640 9 18268712899330277303 13383668 262 15362255045394479251 13383668 362 18043839549347406499 13947930 73 17826768393140274490 15064986 96 18115606855104168305 15320295 40 11383553322765174994 15968369 26 17613413568732811774 16110190 28 18259990391766149121 161222 619 18047737226797626167 20764821 26 18193246664933129542 229767 44 18336830904260436747 23516275 137 18045528351530149866 3882209 13 17191498426730671207 4435113 14 17823711767097712210 50677037 204 17977374268341719594 86090 222 18265913362537423334 > <PUBCHEM_SHAPE_MULTIPOLES> 812.16 14.9 8.29 2.62 2.31 18.9 1.34 -12.23 -11.09 3.07 0.81 -0.84 -1.2 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1752.057 > <PUBCHEM_SHAPE_VOLUME> 448 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022640: Zafirlukast metabolite M5
