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Showing structure for BMDB0062147 ((+)-10-Methyldodecanoic acid)
3014565 -OEChem-10111911283D 41 40 0 1 0 0 0 0 0999 V2000 7.3687 0.6807 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -1.3028 0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 0.1666 -0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8599 -0.5397 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 0.3517 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -0.4154 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 0.4364 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.3392 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3498 -0.8594 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 0.5091 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3938 1.3791 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 -0.2462 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7343 -0.3046 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 0.6156 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 -0.1318 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 0.5201 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 -0.9087 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -1.4212 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.2208 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 0.7257 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -0.8070 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -1.2827 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 1.2947 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 0.8417 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.7357 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -1.2033 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 -1.2518 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1709 -1.7130 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 1.3985 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 0.8652 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3613 1.0851 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 2.1322 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 1.8813 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -1.1431 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.5960 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7618 0.1655 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4710 -1.1147 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0496 0.4297 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 0.9805 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 1.4760 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2252 0.2164 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 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 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3014565 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 2 13 18 16 12 14 8 6 5 4 22 9 7 15 21 19 10 3 11 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 14 0.06 15 0.66 2 -0.57 41 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 3 1 2 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 002DFFA500000001 > <PUBCHEM_MMFF94_ENERGY> 5.5378 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18335143111853417889 12091667 2 17847061086910390285 13073987 5 15625675916227277463 13533116 47 18040990701534107146 1420 363 16153430536755719368 14251764 18 18411419509609048129 14251764 46 18410573993746666983 15716309 27 18412261744543832663 17834076 25 18411419513909290199 18006028 8 18409728469611265309 20281389 69 18412261744137969016 20621476 8 17676485016992002871 21315763 28 18342457045135421121 22224240 67 17022619801671499394 23035841 295 18333167267197536363 23402539 116 18060133249859088661 23521765 1 18341894099423985687 23536379 177 18412826871834507594 33532 11 18334010558779100330 33684 2 18113334215291055730 42788 4 18413108363759108545 57583515 80 16515402967839611373 59755656 520 18334851749535639279 8209 1 18410573993741385748 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 23.77 1.01 0.67 6.86 0.07 0.02 -1.46 0.08 -0.31 0.12 -0.21 0.04 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 540.922 > <PUBCHEM_SHAPE_VOLUME> 189.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062147 ((+)-10-Methyldodecanoic acid)