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Showing structure for BMDB0004160 (Urobilin)
440785 -OEChem-12272222013D 85 88 0 1 0 0 0 0 0999 V2000 3.7584 0.5231 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -1.1897 1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7521 3.7366 -2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4124 3.7126 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 -4.1118 2.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -3.6322 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.9721 -0.6843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 1.2612 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -2.2273 0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -1.1394 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 3.1476 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1443 2.9109 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 2.5653 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 3.3486 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -3.2927 -0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3515 3.3598 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.5031 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -2.7932 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 1.2113 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 2.4077 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -2.3509 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 -3.7339 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 4.5191 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -2.4700 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -3.2698 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -1.1429 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 1.4958 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 2.9196 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -3.0086 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -0.0749 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 4.8336 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -2.0162 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -2.8230 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 2.2014 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 -3.0776 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -4.8859 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 3.1951 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 5.7432 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -4.6912 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -3.3140 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 -2.2006 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 3.5803 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5437 -3.7021 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 3.9673 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 3.8044 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 2.1094 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -4.0775 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -3.5721 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -1.9410 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 1.5546 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 0.4659 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 4.7623 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 4.2706 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.1542 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 3.8184 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 -0.1428 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -1.7014 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 5.1389 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 5.2807 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 5.2612 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -1.9837 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 -3.6131 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -2.7825 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 -4.1125 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1555 2.1780 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 2.9985 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 1.2518 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -5.7663 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -5.1574 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -4.6468 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 4.0086 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 2.2954 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 6.0586 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 6.5788 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 5.5481 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -5.2359 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 -5.1850 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -4.7854 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -2.5265 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -4.1935 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -1.1465 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3879 -2.2910 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -2.4941 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6849 3.9723 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -4.3482 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 32 2 0 0 0 0 3 42 1 0 0 0 0 3 84 1 0 0 0 0 4 42 2 0 0 0 0 5 43 1 0 0 0 0 5 85 1 0 0 0 0 6 43 2 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 50 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 51 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 57 1 0 0 0 0 10 21 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 2 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 22 29 2 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 39 1 0 0 0 0 26 30 2 3 0 0 0 28 37 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 56 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 33 40 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 41 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 42 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440785 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 121 225 33 144 206 189 64 72 44 170 173 216 63 246 196 43 193 228 186 222 65 133 159 107 4 111 219 138 130 181 142 127 37 179 99 152 204 211 22 105 49 83 40 231 112 101 236 195 212 184 162 203 31 14 70 165 146 15 135 188 120 215 129 244 77 164 220 154 75 80 71 243 7 23 218 166 102 136 180 240 8 227 139 168 199 94 25 134 88 169 153 76 56 230 54 3 247 143 95 41 67 11 74 119 217 128 118 96 132 208 175 106 79 122 209 69 160 47 205 192 177 66 183 46 87 60 126 113 114 39 171 53 10 194 148 17 147 221 89 100 224 115 78 233 20 151 123 59 82 241 187 145 207 45 92 245 108 239 125 21 172 109 38 190 68 182 9 197 13 158 250 97 237 223 73 229 34 61 140 163 235 85 141 156 93 55 48 155 242 116 249 84 62 201 98 213 51 178 27 137 90 202 150 185 19 232 191 248 103 18 42 52 2 12 226 149 28 57 124 16 167 234 161 157 26 210 238 29 174 198 214 117 5 110 36 35 104 24 50 91 86 30 200 176 81 32 58 6 131 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.57 10 -0.62 11 0.44 12 0.18 13 -0.33 14 -0.28 15 0.44 16 -0.18 17 -0.18 18 0.06 19 -0.2 2 -0.57 20 -0.12 21 0.37 22 -0.28 23 0.14 24 -0.14 25 -0.12 26 0.17 27 0.62 28 0.18 29 -0.12 3 -0.65 30 -0.11 31 0.18 32 0.62 33 0.14 34 0.14 35 0.14 36 0.14 37 0.06 39 0.14 4 -0.57 40 0.06 42 0.66 43 0.66 5 -0.65 50 0.37 51 0.27 56 0.15 57 0.37 6 -0.57 7 -0.73 8 0.03 84 0.5 85 0.5 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 3 4 42 anion 3 5 6 43 anion 5 10 21 24 25 26 rings 5 7 11 14 20 27 rings 5 8 13 16 17 19 rings 5 9 15 22 29 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 8 > <PUBCHEM_CONFORMER_ID> 0006B9D100000001 > <PUBCHEM_MMFF94_ENERGY> 50.7693 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.542 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18271534203296423551 10290309 65 18196931282747740400 1100329 8 18267867181587738454 1361 2 17980194184616613120 140371 6 18054513496001243811 14394314 77 17836366325505106113 14725015 67 17550654952484443088 15001296 14 18123187064000797626 15320467 1 17981322606301994668 15439362 3 18267289963627450597 19301676 85 17979356356688228343 19319366 153 17319833351310356906 463206 1 18266468603298679320 6004065 56 18052810360536701156 9961470 85 18341880867036559048 > <PUBCHEM_SHAPE_MULTIPOLES> 829.78 13.91 10.27 1.63 5.71 2.27 0.13 -1.23 0.71 1.11 -0.03 2.05 -0.1 5.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 1766.463 > <PUBCHEM_SHAPE_VOLUME> 468.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004160 (Urobilin)
