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Showing structure for FDB015771 (Theaspirane)
61953 -OEChem-09042107553D 36 37 0 1 0 0 0 0 0999 V2000 -1.1691 -0.1902 -0.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 -0.1583 0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7497 1.1764 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -0.2499 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 1.1267 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -1.3901 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 0.1069 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -0.4073 -0.0849 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9507 -0.0783 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 1.3555 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 2.4416 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -1.3248 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -2.7015 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 0.2934 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 0.3872 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -1.2698 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 1.0942 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 2.0440 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -0.3482 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 1.1918 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -1.4871 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -0.2734 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 0.1626 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 2.2214 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 0.4857 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 1.5273 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 3.3482 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 2.5129 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 2.4693 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -2.2201 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -2.9862 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -3.5190 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 -2.6325 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 1.3661 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -0.0994 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 0.1575 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61953 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 6 4 5 2 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.56 12 -0.29 13 0.14 2 0.42 30 0.15 6 -0.28 8 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 3 10 11 hydrophobe 5 1 2 4 7 8 rings 6 2 3 5 6 9 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000F20100000001 > <PUBCHEM_MMFF94_ENERGY> 34.8744 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.302 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410571781896629330 12326174 3 18188203213142805539 12423570 1 12462982468705713602 12491281 212 18054791685011871441 13172582 1 18336817680340819618 13380536 237 17693925706502110224 13380536 243 18336269019722402278 14648413 74 17241336909257805221 14993402 34 18341333365985010062 15219459 52 18337956808609835822 15490181 7 17615144598844605148 15775835 57 18266463298322829357 16945 1 18341052900141088594 19010151 120 18060128821589407920 20201158 50 18187081715571971363 20511035 2 17824263923714058172 21501502 16 17905045850776993778 23419403 2 17473772374679278648 23559900 14 17983882231171413876 241688 4 17682963189258267784 2748010 2 18268157620140402186 3060560 45 18339059563170107271 5084963 1 17823699857248286737 5255222 1 17687769532297565297 528886 8 18340193150677915203 63268167 104 18343020007973517080 68250623 7 17764022467585977877 77492 1 17632860819560603819 81228 2 17684095681802831224 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 3.84 2.2 1.25 1.8 0.35 0.01 -0.02 -0.18 -0.79 -0.33 0.31 -0.26 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 579.325 > <PUBCHEM_SHAPE_VOLUME> 163.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015771 (Theaspirane)