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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB111874 (Glutamyl-Gamma-glutamate)
131750762 -OEChem-12252223213D 36 35 0 1 0 0 0 0 0999 V2000 -1.6612 -1.8978 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -1.1427 1.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 -0.9930 -0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 1.6285 1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 0.7890 -1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 2.2710 -0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -0.7010 -0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -2.4373 -1.2166 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 2.3471 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -1.2059 -1.1273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2955 0.2123 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 0.0625 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 0.1310 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 0.9558 0.5850 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1096 0.2055 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -1.3195 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -0.6519 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 0.2840 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 1.4620 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.1575 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 0.7032 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -0.8048 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.9405 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7556 0.1090 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 1.1378 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -0.3561 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.9431 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -0.6482 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 0.2299 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.2432 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 -3.2278 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 -2.3876 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 2.8391 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 2.8179 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -1.4492 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 2.4550 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 35 1 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750762 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 227 177 32 171 30 81 166 48 129 238 114 91 199 133 200 110 34 190 229 61 11 178 142 214 183 232 224 157 181 230 192 50 186 46 170 70 64 174 135 28 187 123 43 237 149 96 107 201 189 119 31 85 160 172 168 147 51 36 8 72 121 139 109 94 97 206 164 122 44 143 108 205 207 116 131 228 234 118 80 120 100 74 53 20 75 58 165 60 103 87 184 45 210 194 231 4 82 6 175 65 152 42 59 66 204 138 104 196 99 105 79 212 150 141 215 158 69 208 137 151 226 29 22 126 16 9 102 52 12 179 209 73 14 25 54 198 63 225 90 98 86 27 113 95 88 132 154 21 93 19 38 35 128 182 233 84 235 15 71 239 24 41 37 216 67 176 156 112 159 57 222 145 23 134 2 140 115 55 213 125 49 111 26 5 13 47 144 188 68 83 221 155 56 193 162 148 146 161 39 236 163 101 92 124 117 218 167 169 40 127 136 17 76 89 106 3 153 62 217 130 191 197 211 7 202 173 219 180 18 78 185 240 33 77 195 223 203 10 220 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 0.33 13 0.06 14 0.33 15 0.06 16 0.57 17 0.57 18 0.66 19 0.66 2 -0.57 3 -0.65 30 0.37 31 0.36 32 0.36 33 0.36 34 0.36 35 0.5 36 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.49 8 -0.99 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 3 5 18 anion 3 4 6 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5B6A00000001 > <PUBCHEM_MMFF94_ENERGY> 20.5335 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.094 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 18335141972879995217 10447042 23 14476962285917826932 10613725 11 16845291605467441001 10681291 71 18333449820321671651 10753850 27 10159687002865587557 11796584 16 17561363989770754358 12390115 104 18411705379076008419 12596602 18 15791735178814124505 12616971 3 17822559552269092330 13237642 15 13117998903102834388 14251764 38 18121212353496376500 14251764 75 16300665164264363068 14848160 23 10015577290171271081 14848178 5 10519983772731183577 15183329 4 17632580413756456144 15188451 53 9151177519439065940 17834072 8 17561367270724373724 17844677 252 18270964681852433578 17857418 61 11312058746709165756 17959699 21 18411697716353393936 18186145 218 17749099041718920794 200 152 13110964236303740691 20281389 69 18408037394942085201 20621476 78 13542468618238331196 20621476 91 12901839345420526721 20645477 56 18272371979885719431 20645477 70 16343427314588413214 23559900 14 16988555840764035514 2838139 119 18272081648502068485 3009799 131 14405178443730036050 32948 21 17775564243322638768 339767 52 10807929345280306133 5104073 3 17023458789574260472 5281201 14 17986952036805637696 56616090 163 18131354090089913119 59682541 52 16128086733690759189 59755656 520 18040436585896182539 633830 44 18261668272738511070 8988823 20 13254788024282175602 90127 26 18338801238072149698 > <PUBCHEM_SHAPE_MULTIPOLES> 340.85 14 2.15 1.4 2.49 0.24 0.02 8.32 -2.49 -2.25 -0.12 0.33 -0.19 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 665.199 > <PUBCHEM_SHAPE_VOLUME> 202.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111874 (Glutamyl-Gamma-glutamate)
