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Quantitative metabolomics services for biomarker discovery and validation.
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Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB097354 (Rutin)
54579866 -OEChem-10111920533D 73 77 0 1 0 0 0 0 0999 V2000 0.3514 1.6871 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 1.6368 0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 2.4240 -0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 5.2225 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 5.1158 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.3429 1.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 2.5434 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 0.1167 0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -1.6609 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.1910 -3.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -2.6731 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -0.5132 2.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -2.1652 2.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -5.7574 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 -0.8690 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -0.3818 -2.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 2.8274 0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4790 4.1028 0.9353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9971 4.0201 0.7743 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5420 2.7059 1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1547 0.1464 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6659 1.5914 0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0870 -0.3696 -1.1489 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7992 0.5897 -2.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7408 1.5088 0.8224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6956 2.8370 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 2.0170 -1.9066 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0567 3.0231 -2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -0.7881 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -1.5496 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -1.1660 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -2.3666 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -1.2442 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -3.0598 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -2.8073 1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -4.2008 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -1.1990 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -0.9999 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -3.9486 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -4.6442 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 -0.9099 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -0.7104 -2.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -0.6655 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 2.7073 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 4.2667 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 4.1487 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 2.7263 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -0.5106 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 1.9690 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -0.4914 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 0.5422 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 1.3863 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 2.8859 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 3.6998 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 2.0835 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 3.0272 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 2.8062 -3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 4.0374 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 5.0797 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 5.0200 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 2.5072 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 0.3913 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -2.2372 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 0.2243 -3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -4.7441 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -1.3958 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -1.0275 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -4.2923 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 -0.5210 -3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -1.3804 3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 -5.9190 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 -1.0616 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.2416 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 59 1 0 0 0 0 5 19 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 61 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 24 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 70 1 0 0 0 0 14 40 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54579866 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 7 157 168 159 67 51 154 100 25 19 129 161 82 144 176 133 74 153 173 102 135 177 11 39 164 162 55 28 61 30 93 88 86 163 147 175 178 38 78 46 119 65 83 126 45 152 31 10 106 124 112 121 122 158 85 12 128 84 156 6 2 111 155 127 174 149 9 69 22 107 166 105 90 57 151 141 138 140 109 77 130 95 137 5 4 165 63 114 71 3 91 142 58 136 36 41 171 50 81 73 32 89 20 66 97 21 16 132 72 15 37 170 108 14 26 99 120 35 34 146 131 29 117 42 70 110 143 80 139 13 87 115 60 134 59 96 92 27 48 68 172 64 43 17 62 33 98 23 123 75 145 94 8 40 18 52 169 76 79 47 54 160 101 167 148 104 113 44 49 103 125 53 150 56 116 118 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 57 1 -0.56 10 -0.68 11 -0.16 12 -0.57 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 29 0.09 3 -0.56 30 0.05 31 0.47 32 0.09 33 0.03 34 0.08 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 0.08 42 -0.15 43 0.08 5 -0.68 59 0.4 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.45 71 0.45 72 0.45 73 0.45 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 27 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 25 rings 6 11 29 30 31 32 34 rings 6 3 21 22 23 24 27 rings 6 32 34 35 36 39 40 rings 6 33 37 38 41 42 43 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 162 > <PUBCHEM_CONFORMER_ID> 0340D29A00000001 > <PUBCHEM_MMFF94_ENERGY> 132.4879 > <PUBCHEM_FEATURE_SELFOVERLAP> 137.207 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18194675974003647508 11285246 1 18201728301391452184 11421498 54 18049154467210255669 11513181 2 17841148071499087447 11578080 2 18191032411823051900 11763715 3 15410351996214361010 12156800 1 17387681945579727924 12788726 201 18195535796586025682 13911987 19 18263379000592247773 14114206 34 18266168440523885197 15328829 1 17604143724097260090 15484559 13 18194376962801379287 15775530 1 18123195863924563360 15975801 100 17531515512518129423 16067689 391 17411365134412444286 18603816 31 15982320019194723158 19319366 153 17613455345647929449 20587220 46 16052061247059320879 20764821 26 18267325263825389330 20775438 99 18129080364346713310 4066623 53 17975695305327567631 4409770 3 18265077785187205898 5171179 24 18124325058018587314 5776283 40 18410298033692724005 > <PUBCHEM_SHAPE_MULTIPOLES> 791.01 11.67 7.04 2.8 4.79 0.15 -1.58 1.94 -11.11 -2.94 3.11 -0.33 0.08 3.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1724.478 > <PUBCHEM_SHAPE_VOLUME> 424.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB097354 (Rutin)
