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Showing structure for HMDB0072861 (MG(0:0/13:0/0:0))
9814491 -OEChem-10121907423D 52 51 0 0 0 0 0 0 0999 V2000 4.3633 -0.0574 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 0.9916 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -1.3686 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -2.2999 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 0.7418 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 1.0270 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 0.3786 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.4438 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 0.1595 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.6271 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0824 -0.2079 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 2.0082 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4086 -0.4060 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 2.2269 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 -0.8442 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8498 -1.0144 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 1.0024 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -1.2849 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.0934 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -2.0302 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -0.0723 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 1.6261 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 1.8183 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 0.1286 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 1.1790 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -0.5288 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 2.3772 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 0.6781 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -0.6393 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 1.0711 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 0.6959 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 2.4068 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -1.1292 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2102 0.5777 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 1.2270 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.9305 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 0.5309 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 -1.1575 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 2.5067 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 3.0518 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2983 -1.7916 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7031 -0.1003 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1486 -0.0743 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7415 -1.7746 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6561 -1.3280 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -1.0833 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 -3.0536 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -2.2731 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -2.9794 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -1.4273 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -1.9199 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -2.7695 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9814491 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 30 11 2 14 13 12 65 45 61 4 24 56 20 33 44 59 38 69 31 62 37 32 28 55 19 9 23 18 36 63 29 25 40 49 48 26 66 43 39 21 57 16 10 3 47 52 50 54 17 22 27 51 42 41 64 53 58 6 67 34 7 35 46 8 60 68 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 14 0.06 17 0.66 18 0.28 19 0.28 2 -0.57 20 0.28 3 -0.68 4 -0.68 51 0.4 52 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0095C1DB00000001 > <PUBCHEM_MMFF94_ENERGY> 9.8109 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11167940273716687845 10066227 49 18409448081931342827 11719270 70 16845299341415594557 12838863 1 18189327984233431202 13533116 47 18201719578503064161 14216079 64 18410573990295802981 14251740 57 17774451460525746854 14347332 77 18341050723073217609 15183329 4 18272941535525027385 15352257 5 18408888473409671771 1754908 1 13038909976220692911 17857418 61 18272369763070638929 18335252 114 11818991872772173154 20645477 70 18407760331250299904 21344244 78 17060335219415709384 21360443 89 18042677297275837666 3014965 18 18411416203075255933 33532 11 18412543245891733607 34797466 226 17168145676072124301 397830 11 10951757634674370997 439807 62 18333450932739573067 59682541 52 18041003976824688909 6025842 7 18338520845739141924 6438161 24 18334851714637109883 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 25.89 2.42 1 62.81 0.39 -0.19 14.88 -0.18 -5.08 0.25 -1.02 -0.04 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 717.063 > <PUBCHEM_SHAPE_VOLUME> 244.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for HMDB0072861 (MG(0:0/13:0/0:0))