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Showing structure for FDB029350 (Heptanoylcarnitine)
6426896 -OEChem-10042217223D 46 45 0 1 0 0 0 0 0999 V2000 -0.6631 -0.5737 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 -1.7590 -1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 3.5037 -0.4394 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6276 1.6770 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -0.0314 0.4384 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4936 0.9453 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 0.4189 -0.6515 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6902 0.5122 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -1.3558 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.3261 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 1.5042 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -1.8585 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 -2.5506 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -1.2261 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -1.6145 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.5177 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 2.2989 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 0.1382 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 0.8154 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 1.8762 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 1.1364 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 -0.0078 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 0.6934 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 1.4447 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 -0.2278 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -1.1417 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -1.9230 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 -1.9471 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 0.6238 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -0.9803 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.8476 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 1.0511 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 2.2065 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -2.5979 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -1.0906 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -3.0082 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -3.3585 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -2.0026 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 -0.5006 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -1.2412 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 0.2452 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 0.8807 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -0.6160 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 0.0923 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 1.5975 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6963 1.2787 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 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 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 6426896 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 30 51 10 40 14 16 44 28 39 45 17 47 4 29 33 19 50 31 49 11 43 25 24 6 35 13 36 37 20 15 27 34 21 7 38 26 23 2 5 48 8 9 41 12 18 32 46 42 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.5 11 -0.11 13 0.06 15 0.66 17 0.91 2 -0.57 3 -0.9 4 -0.9 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 17 anion 5 12 13 14 16 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0062111000000001 > <PUBCHEM_MMFF94_ENERGY> 35.9111 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.575 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18342457079848470648 10498660 4 18265048046880692476 10906281 52 18339088060589423637 11132069 177 18334581221913263475 12011746 2 18409160017852009143 13132413 78 18339930299127955209 13140716 1 18265343987333473857 14341114 328 18040719151857454698 14787075 74 18041001773379598882 14790565 3 18410862079063856720 14955137 171 18201174220603597283 18785283 64 17970648482610472621 20600515 1 17895776014193111223 20671657 1 18196936801516776813 20681677 274 17752763528858772986 21652331 79 18408881820346671938 23198884 109 16702305668011215714 23402539 116 18341606053859936534 23558518 356 17186422556875544317 23559900 14 17684637740951448658 34934 24 18335696096981766731 394222 165 16446771481260296454 44154327 71 18409168822893512676 537710 114 18335425664402787124 81228 2 17472435257271640709 > <PUBCHEM_SHAPE_MULTIPOLES> 362.55 9.37 2.81 1.23 7.45 1.19 -0.19 0.88 2.7 0.72 -0.24 -0.79 -0.22 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.459 > <PUBCHEM_SHAPE_VOLUME> 225.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029350 (Heptanoylcarnitine)
