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Showing structure for BMDB0065942 (MG(0:0/12:0/0:0))
74297 -OEChem-10121907423D 49 48 0 0 0 0 0 0 0999 V2000 -4.6764 -0.0898 -0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -0.0119 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 2.0709 -0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 -2.1651 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 -0.1425 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -0.1040 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -0.0392 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 -0.1114 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -0.1105 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 0.0139 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -0.0413 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 0.0613 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 -0.1383 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1503 0.0960 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4057 0.1144 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -0.0811 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 -0.0093 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 1.4589 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9586 -0.7711 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 0.6852 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -1.0739 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -0.9605 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 0.7989 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 0.9031 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -0.8533 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -1.0353 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 0.7143 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 0.7148 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -1.0446 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 0.9209 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6632 -0.8346 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -0.8534 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 0.8965 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8666 -0.8172 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8078 0.9428 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 -1.0835 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 0.6916 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1886 -0.7785 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1495 0.9819 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4213 0.9957 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4597 -0.7781 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 0.1399 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.4765 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 1.9989 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3148 1.5653 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 -0.6015 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9849 -0.4968 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6307 3.0013 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4722 -2.6231 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 48 1 0 0 0 0 4 19 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74297 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 115 148 88 70 124 50 75 99 127 82 8 139 131 33 4 62 105 89 77 125 35 38 3 44 155 140 11 52 76 130 119 37 110 23 92 118 128 53 104 141 60 18 81 49 58 7 46 29 143 150 126 97 129 45 123 86 22 80 113 66 57 103 78 96 133 134 98 32 39 136 15 102 40 132 142 151 71 74 138 55 146 107 28 106 16 67 122 111 21 9 84 48 79 47 68 87 145 12 144 30 65 42 41 93 26 101 73 147 63 25 152 27 94 69 114 13 64 121 24 137 72 153 83 5 6 90 95 112 31 85 51 19 36 17 135 56 120 59 100 14 34 61 43 91 10 20 149 116 54 109 154 2 108 117 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 13 0.06 16 0.66 17 0.28 18 0.28 19 0.28 2 -0.57 3 -0.68 4 -0.68 48 0.4 49 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0001223900000001 > <PUBCHEM_MMFF94_ENERGY> 9.9694 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17775288261814828299 12091667 2 18259987072510134243 13885169 127 18411136926514976878 14123256 10 16630528431999869594 14251764 18 17385722483168692488 14251764 46 16343985801880682230 14428016 248 17167871859660256588 14729087 3 18408321060141165621 15461852 350 18411984684598369022 18006028 8 17458343048371192996 21150785 3 18410012147884891762 21362267 313 18189610559174612048 22224240 67 18334856134965871042 232437 2 18342739620483726110 23521765 1 18342176670493011130 246663 6 16200154305201030514 33684 2 16845574210901362662 59567204 34 18341613651652438681 67123 10 18342175587971400494 8209 1 16415761925759067274 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 33.05 1.12 0.9 51.92 0.04 0.12 1.09 -3.57 -3.41 -0.2 -0.46 0.09 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 677.279 > <PUBCHEM_SHAPE_VOLUME> 231.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0065942 (MG(0:0/12:0/0:0))
