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Showing structure for CHEM031918: 8-Propanoylneosolaniol
183169 -OEChem-03252311193D 61 64 0 1 0 0 0 0 0999 V2000 1.9436 -2.9469 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -0.3499 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -0.3822 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 0.7000 2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 2.3958 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -0.6332 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 0.8919 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 4.0432 -2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -2.7453 -0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -0.6209 -0.6074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2325 -1.7704 0.3852 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0002 0.3142 -0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7375 -1.1750 1.6562 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5990 0.0619 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5521 -3.1131 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -0.3877 1.1666 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2363 0.7242 1.3695 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1068 -1.0433 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -0.3836 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 1.6196 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -0.4660 0.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9947 1.2692 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 0.7273 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 0.1156 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 1.2126 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 3.6004 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -0.4336 -1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -1.6933 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 4.3133 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -1.3590 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 -2.4860 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.9157 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 1.1502 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -3.3210 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -3.6337 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.0671 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 1.5249 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -1.5020 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -1.7826 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.1868 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 0.0962 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -1.3986 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 2.1990 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 1.3921 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -1.3495 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 2.0945 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 0.3463 2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 0.3952 3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 1.6026 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 2.0158 3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.1345 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 -1.5226 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 -0.0313 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 5.2634 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 3.7037 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 4.5187 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 -0.4550 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 -1.1610 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -2.7046 -2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 -2.2137 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5627 -3.4046 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 47 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 183169 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 8 9 3 7 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 16 0.28 17 0.42 2 -0.56 20 0.28 21 0.42 22 -0.29 23 -0.28 24 0.66 25 0.14 26 0.66 27 0.06 28 0.66 29 0.06 3 -0.43 30 0.06 34 0.1 35 0.1 4 -0.68 46 0.15 47 0.4 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 31 hydrophobe 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 17 19 21 22 23 rings 8 2 10 11 12 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 0002CB8100000001 > <PUBCHEM_MMFF94_ENERGY> 109.9872 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.771 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18056501468447621928 10930396 42 17977915172718667152 11115154 58 18272079549043386413 11578080 2 17978250265418312072 12553582 1 18334015025454897619 12788726 201 18187354390635550049 13009979 54 18057059093184622465 13140716 1 17535505765233700696 133893 2 17901687165019688233 13782708 43 17988652887174286230 13911987 19 17749964369875328150 14068700 675 18059288885591242183 14787075 74 17773591822235785922 14955137 171 17972064644722560507 15439362 3 17758115178801352477 16945 1 17822297894271537578 17492 54 18114179799783593638 1813 80 18268982245450284031 20600515 1 17980456164694790099 20691752 17 18410016545720536699 21304303 282 16733530608149556877 23419403 2 17484477349169036521 23559900 14 17203331083216101139 3380486 145 18338244747607831569 3493558 16 17474388453325384444 469060 322 18408601474287237057 57527295 17 17385993010484755867 57527585 21 17751670734517195476 > <PUBCHEM_SHAPE_MULTIPOLES> 585.14 9.01 3.91 2.36 3.76 3.11 0.4 -4.08 -4.37 -4.45 -2.21 -0.68 0.55 -1.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1245.41 > <PUBCHEM_SHAPE_VOLUME> 320.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031918: 8-Propanoylneosolaniol