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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB014842 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)
20268659 -OEChem-09042107193D 37 38 0 1 0 0 0 0 0999 V2000 0.7211 -0.8547 -0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 1.0241 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0546 -0.5205 0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1900 1.5688 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.7585 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 0.9579 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -1.1878 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -1.1161 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -0.5302 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -1.7836 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7451 -1.8254 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 3.1014 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 1.9466 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -1.2401 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -1.2987 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 1.2366 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 1.3244 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 2.6586 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 1.1808 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 1.1896 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 1.4329 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -2.2702 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -1.0034 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -2.7645 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -2.3726 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 3.7724 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 2.9669 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 3.6100 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 2.7390 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 1.0568 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 2.2835 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 -0.8323 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 -2.3144 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -1.1144 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -0.3196 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -2.0024 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -1.1838 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20268659 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 15 8 16 11 13 14 1 9 10 3 7 12 2 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.56 10 0.42 11 -0.29 14 0.14 22 0.15 23 0.15 25 0.15 3 0.56 6 0.14 7 -0.29 8 -0.29 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 5 12 13 hydrophobe 5 1 3 8 10 11 rings 6 2 3 4 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0135467300000004 > <PUBCHEM_MMFF94_ENERGY> 30.9083 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.303 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18124025986376118672 10465860 71 18340778022112948967 11578080 2 17097741640015963052 13380535 220 18262805055733837893 13898156 1 17176589654600463530 14128692 85 18339647750045144471 14181834 199 18122594349264359223 14817 1 14545958705875570738 15375462 189 18043541520727719723 15906896 17 16893695736622279442 161256 15 18408318921495027821 16945 1 18055366974263525881 17990270 104 18341604915276455771 19765921 60 17532955808626640706 19868273 325 18194398883787170911 20645477 70 18339632469338073775 20711985 344 17694499243534111346 20905425 154 18411138043270141484 21041028 32 18196118614836924513 21501502 16 18410576189013187853 21524375 3 17834383897434538385 22112679 90 17914926182180550953 22213442 358 18342175535793736454 22344851 341 18334575741571670448 228727 97 17971493805188626574 23402539 116 17691951683666664902 23419403 2 17683197552786110236 23552423 10 18260547840166566389 23557571 272 18053089628406649650 23559900 14 17764576630833708770 2748010 2 18267564850070574889 3071541 250 18341060665499858535 353137 74 17829056416048250556 4369600 1 18261958427374901578 4663303 62 18272081738253055600 7364860 26 18270959154150480345 81228 2 17763739893060723000 81539 233 18045487875436468221 84936 31 17346308336897196134 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 4.2 2.95 1.18 3.24 1.8 -0.1 -1.98 1.07 -1.7 -0.4 -0.69 0.01 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 624.4 > <PUBCHEM_SHAPE_VOLUME> 174.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014842 (10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene)
