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Showing structure for CHEM034769: (+)-Neoisopulegol
6553885 -OEChem-10012103333D 29 29 0 1 0 0 0 0 0999 V2000 0.1615 1.4433 -1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 -0.2095 0.4573 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1850 -0.0614 -0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0340 1.1396 0.1479 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4551 1.0961 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -1.3646 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -1.4015 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -0.2026 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 -0.1125 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.2712 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -0.5980 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -0.4007 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 0.1166 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 1.9519 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 2.0419 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 0.9996 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 -2.3264 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -1.2739 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 -2.2004 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -1.6617 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 0.8303 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -0.9154 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -0.2899 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.7062 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 1.2968 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -0.3724 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 0.2607 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 -0.5836 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -0.9217 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 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 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6553885 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 0.14 11 -0.3 2 0.14 24 0.4 28 0.15 29 0.15 4 0.28 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0064011D00000001 > <PUBCHEM_MMFF94_ENERGY> 18.8684 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18409731755276700595 10857977 72 18410849975460212792 11062470 55 16630526249961343587 12032990 46 18341341045487041299 12932764 1 14692560009963839474 13024252 1 15213295283725325424 14128692 85 18264497345857325703 14325111 11 18202001001749860249 14993402 34 18187937178578467383 15219456 202 17775564209094788594 15310529 11 16370443362690322175 16945 1 18410575080500038979 19026448 5 16008751307862771243 20201158 50 17917993867183184054 20645464 45 18060409218840648138 20645476 183 17604442884752470566 20653091 64 17753326770668918826 21040471 1 18267024951238162770 23235685 24 18411980252297490931 23402539 116 18200576056065486654 23402655 69 18124296239743138653 23552423 10 17826517952726383999 2748010 2 18121503445062352103 369184 2 16702301243435187067 5084963 1 18116999884089719578 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.72 1.39 1.01 0.63 0.06 -0.13 0.25 0.7 0.24 -0.12 -0.61 -0.16 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 431.973 > <PUBCHEM_SHAPE_VOLUME> 132.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034769: (+)-Neoisopulegol