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Showing structure for BMDB0063979 (Lysylcysteine)
71816170 -OEChem-12282218363D 35 34 0 1 0 0 0 0 0999 V2000 4.4059 -0.5225 -0.8259 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -1.4521 1.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 2.0066 -1.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 2.7336 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -0.3320 -0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 -3.3539 -0.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 1.8886 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.5940 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -1.9194 -0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3673 -0.0980 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 0.1650 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -1.2333 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 0.4676 0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1580 1.6597 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -0.2615 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 1.8458 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -1.9625 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -2.1330 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -1.5708 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.2829 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 0.4564 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 -0.3650 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -0.2412 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 0.6436 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 2.0709 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 2.1922 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -0.2287 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -3.5328 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -3.8451 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 0.3159 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -1.2410 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1502 1.4207 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 2.8837 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -1.1438 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 2.9042 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 34 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 14 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71816170 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 246 221 76 68 144 84 171 6 140 114 110 131 226 47 113 50 174 134 127 121 54 79 256 234 65 230 252 132 168 97 196 251 137 102 133 212 93 101 237 153 74 197 66 239 45 118 255 152 241 11 232 178 201 247 59 220 60 155 13 22 240 125 100 90 72 208 216 135 5 227 107 41 49 27 164 29 138 223 33 211 185 191 142 40 182 183 122 23 213 200 215 149 31 86 148 126 235 173 87 3 35 73 243 219 139 198 141 123 46 56 32 43 199 177 209 165 231 159 150 210 181 96 15 82 85 55 36 157 162 38 163 51 10 39 257 190 111 184 63 21 166 192 236 242 250 104 89 130 94 244 176 175 103 80 124 214 58 71 18 19 112 160 189 67 254 9 14 115 154 187 30 258 203 64 8 129 20 44 249 83 179 207 238 98 195 75 109 81 170 37 202 146 225 116 78 204 143 53 180 217 224 77 88 233 222 156 42 245 147 228 206 69 169 25 4 70 194 161 218 17 108 106 253 248 117 105 7 188 91 136 120 172 34 57 99 229 26 205 95 48 128 28 2 145 193 158 24 16 92 186 151 52 119 61 12 62 167 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.41 12 0.57 13 0.36 14 0.27 15 0.23 16 0.66 2 -0.57 27 0.37 28 0.36 29 0.36 3 -0.65 32 0.36 33 0.36 34 0.18 35 0.5 4 -0.57 5 -0.73 6 -0.99 7 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0447D3EA00000001 > <PUBCHEM_MMFF94_ENERGY> 13.0535 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 11458722 120 18334010554378111690 12173636 292 18196929096477180599 122479 349 18335139838492239435 14123255 52 18412541003449222241 14251764 75 18341063990333171049 15295992 7 18113904891737740360 1601671 61 18336264527255201686 17134986 127 18413387618543831879 17834072 32 18412544319021666937 17834072 8 18131356267527295966 18186145 218 18188200000612483582 18511873 20 18409161134590959354 20645477 56 18056480783858562042 20653085 51 18337956808567897714 21069387 34 16558482924021258862 21250096 35 8430597211557905985 21524375 3 18408036325664033479 22094290 62 18335975441438264930 22485316 2 9007065668790104303 231179 274 18188769440467119949 23558518 356 18117557555212329682 23559900 14 17846778538339704882 3060560 45 18270397174733314527 474 4 18339360769500615481 633830 44 18335697273407037294 6430166 295 18411132528563476282 7164475 11 17981878949857906014 7832392 63 18337104682972062676 > <PUBCHEM_SHAPE_MULTIPOLES> 300.57 8.85 3.02 0.98 7.3 0.29 0.11 -6.08 -0.32 0.22 -0.32 -0.56 0.13 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 560.432 > <PUBCHEM_SHAPE_VOLUME> 189 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063979 (Lysylcysteine)
