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Showing structure for BMDB0062565 (Leu-Pro-Ile)
18222229 -OEChem-12262200303D 55 55 0 1 0 0 0 0 0999 V2000 0.4669 -0.5937 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 1.2010 1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 -1.9292 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -0.5713 -1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 -1.0115 0.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.4161 0.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 1.2964 1.8201 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -1.3432 0.9457 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1500 -2.8666 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -3.2406 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 -2.1864 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -0.7427 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 0.2308 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 0.3486 0.8016 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1923 0.1547 -0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6714 0.8667 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 1.5488 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1838 0.9728 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 2.5155 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 1.4771 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -0.7978 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 -0.4086 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4718 1.5484 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 3.9470 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -0.9312 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -3.2734 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -3.2613 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 -4.2585 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -3.1604 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -2.5060 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -1.9619 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -0.6049 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 0.2680 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 1.8560 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 0.2230 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 1.9460 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -0.6351 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 1.6452 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 2.1694 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 2.5219 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 2.4477 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 0.7679 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.1713 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 0.9336 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 1.3908 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -0.7607 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 -0.3743 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -1.1523 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 2.5453 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5496 1.6395 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 0.9112 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 4.0299 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 4.3194 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 4.6024 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -2.5148 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 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 30 1 0 0 0 0 11 31 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18222229 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 28 207 13 115 109 65 17 196 93 139 200 194 3 96 56 230 197 105 127 52 6 72 32 146 120 164 223 53 124 211 219 159 137 188 136 156 37 130 58 71 117 178 147 119 16 97 195 74 201 145 220 99 21 69 100 24 14 61 90 82 41 228 15 225 7 168 26 31 29 163 8 94 199 79 57 210 185 138 59 132 4 63 143 30 125 92 154 23 187 18 47 189 141 208 19 205 166 51 118 177 89 217 152 60 226 131 142 108 172 218 176 112 193 121 111 204 25 87 198 126 123 86 2 232 22 133 88 110 54 77 75 173 11 216 202 174 43 103 80 70 116 20 182 158 38 165 148 76 113 170 33 114 190 9 44 67 39 48 186 27 221 149 179 169 215 62 45 151 180 192 104 64 212 40 229 222 35 98 231 227 144 106 129 91 107 55 155 36 73 81 134 101 85 162 66 161 46 5 209 95 153 181 175 135 10 224 140 160 150 50 191 206 167 157 68 84 42 78 183 203 12 214 34 128 83 102 171 122 213 184 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 11 0.3 12 0.57 13 0.57 14 0.33 15 0.36 2 -0.57 21 0.66 3 -0.65 37 0.37 4 -0.57 44 0.36 45 0.36 5 -0.66 55 0.5 6 -0.73 7 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 3 18 22 23 hydrophobe 3 3 4 21 anion 5 5 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 01160C9500000001 > <PUBCHEM_MMFF94_ENERGY> 43.3903 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.957 > <PUBCHEM_SHAPE_FINGERPRINT> 10763959 59 17749113257475297124 11725454 13 17531234038184918305 12403259 415 18187653517753709009 12633257 1 18189322619755487272 12969540 114 18260821592860689983 13544653 18 9511458896896111003 13583140 156 17821731662804788433 14251751 18 14548725197569526333 14251764 3 18187919569350100277 14251764 38 18271530900139336913 14347329 18 17240766116673230148 14957384 54 18042391586020702704 15003188 100 18334850649891811733 15238133 3 16443342070676875596 15420108 30 16906110867972838568 17349148 13 17846226522523699442 173720 79 18041824203919364859 18186145 218 18411709780916164610 192875 21 18202004296201078280 193927 3 11527944573668494075 20197701 30 18335133202820917135 20681677 76 18198351834664063946 20715895 44 18337941363791836689 21033648 144 18341335582035576380 21033648 29 17894911836555709373 212916 134 16588018026762299529 21521239 73 18200864150246209831 21859007 373 17969201383690515044 22393880 68 18336256882519350751 23227448 37 18265611164200590765 23402539 116 17988369152390116851 23559900 14 18272094928735762810 25222932 49 13038605332967008980 2838139 119 17676194750554951757 4371632 12 16124137562596213969 474 4 18412825815109314776 5283173 99 18339635767292506831 53794403 172 18189903204117158564 633830 44 18129959883480844929 9709674 26 18125170570050322402 9981440 41 17835237127775485136 > <PUBCHEM_SHAPE_MULTIPOLES> 455.49 11.99 3.47 1.49 5.24 0.26 0.21 5.8 5.13 -2.01 -0.45 1 0.44 1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.094 > <PUBCHEM_SHAPE_VOLUME> 271.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062565 (Leu-Pro-Ile)
