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Showing structure for FDB000571 (Carnitine)
288 -OEChem-10171923553D 26 25 0 1 0 0 0 0 0999 V2000 0.2079 1.1371 0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 -0.7489 0.1019 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7101 1.1136 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -0.1022 -0.0675 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.8790 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -0.0829 -0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5065 -0.9176 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 1.2192 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 0.1688 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.8339 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -0.0741 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.8310 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -1.0837 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 0.1843 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -1.0871 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 -0.3575 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -1.8691 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 1.9838 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 1.5726 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 1.0590 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 0.9136 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -0.7732 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 0.5673 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -1.0919 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -1.7720 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 0.9202 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 288 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 2 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 -0.11 11 0.91 2 -0.9 26 0.4 3 -0.9 4 -1.01 5 0.5 6 0.28 7 0.5 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0000012000000001 > <PUBCHEM_MMFF94_ENERGY> 37.4179 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.506 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 11024112040225711443 12897270 3 18113613473911615532 12932764 1 16988838371648598682 14144814 61 18408603630603250490 14325111 11 18408325488320610362 15310529 11 18131354085641756871 18186145 218 18187085035840062990 190213 19 18341892982875004466 20201158 50 18408041792872551714 20653085 51 17240203213927129069 21028194 46 17894632560586111518 21293036 1 18335417997464092471 23402539 116 18273206495978042623 23552423 10 18268153045741853531 3248919 1 18412259519471204778 5084963 1 17967813881482963727 57812782 119 17168142360066837558 > <PUBCHEM_SHAPE_MULTIPOLES> 203.79 6.05 1.19 0.95 2.68 0.17 -0.32 -0.8 -0.24 -0.17 0.18 -0.66 0.15 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 380.099 > <PUBCHEM_SHAPE_VOLUME> 129.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000571 (Carnitine)