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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM028125: 1,6-Dihydroxy-3-methoxy-2-prenylxanthone
14162675 -OEChem-09042105513D 42 44 0 0 0 0 0 0 0999 V2000 -1.8005 1.4471 0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 2.1157 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -2.2524 -0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -2.5240 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4989 1.0724 0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.4514 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -0.0821 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 0.8915 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -0.9441 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -0.5954 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 1.2620 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -1.3364 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -0.7224 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 1.7494 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.6362 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -1.0993 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -1.4835 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 1.2394 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -0.6420 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 0.4836 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 -0.8752 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 -1.1936 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 0.5059 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 2.7986 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.4060 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 0.1708 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 2.7975 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -1.9418 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 -2.5427 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 2.2982 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1653 -1.4723 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -2.5423 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -2.0078 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -1.5874 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 -0.4110 2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 0.5751 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 1.4515 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0301 0.3921 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 3.1492 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 3.6660 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 2.1499 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2028 0.4037 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 12 2 0 0 0 0 5 20 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14162675 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 13 12 1 3 14 9 11 4 8 6 7 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.17 10 0.28 11 0.08 12 0.4 13 0.09 14 -0.15 15 0.08 16 -0.29 17 -0.15 18 -0.15 19 -0.28 2 -0.36 20 0.08 21 -0.15 22 0.14 23 0.14 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 4 -0.57 42 0.45 5 -0.53 6 0.09 7 -0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 19 22 23 hydrophobe 6 1 6 8 12 13 15 rings 6 13 15 17 18 20 21 rings 6 6 7 8 9 11 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 24 > <PUBCHEM_CONFORMER_ID> 00D81AF300000002 > <PUBCHEM_MMFF94_ENERGY> 80.2929 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.728 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18411420613442017424 10906281 52 18339659891991744606 1100329 8 18338232768917337586 11405975 8 18187650257578099995 12236239 1 18186237325027984114 12403260 363 18409727374415443981 12616971 3 18410012156611781749 12633257 1 18408887342931004638 12838862 33 18271229531744282873 13140716 1 18340484577267891450 13533116 47 17603581899235106098 13540713 5 18194678392059192166 13583140 156 17531230739349465239 14178342 30 18126289632079066472 14251764 18 18410576210477305955 14466204 15 18339360764652020345 14739800 52 17986668388708208648 15142383 8 17603577487428077508 15196674 1 18341057406104938613 15238133 3 17917439717296233169 15475509 35 16950280702433854328 17349148 13 18272645775080940844 17857418 61 18334856125494663104 17980427 23 17916567856774312900 1813 80 17603589582741772510 21033648 29 17274524504233549602 21267235 1 18339935877879035719 21637258 2 16225758602159117506 21859007 373 18042951100274983773 22182313 1 18126567816957633790 23402539 116 18201432584651399791 23559900 14 17987816115416777470 23569914 152 12400177217908642091 23622692 88 18410571782218356942 25147074 1 18267581484721414926 3004659 81 18410303518540261684 33382 64 15936404495143456906 335352 9 18413112749047221487 3411729 13 18269832194326355944 345986 75 17605814951416304864 350125 39 18411139151661996892 3680242 22 18337397049785577586 4072396 5 18413105035518306270 465052 167 18186524297895032690 5104073 3 18339087098305415577 653340 110 17984990288655110432 67856867 119 18338516460076268668 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 13.57 2.34 1.1 0.97 0.58 -0.26 -0.69 -5.97 -0.97 0.57 -1.36 -0.19 -1.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 1018.54 > <PUBCHEM_SHAPE_VOLUME> 251.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028125: 1,6-Dihydroxy-3-methoxy-2-prenylxanthone
