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Showing structure for CHEM027292: 7,8-Dihydroyangonin
9992755 -OEChem-09042105063D 35 36 0 0 0 0 0 0 0999 V2000 0.9558 0.1421 -1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 -1.5010 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -0.2491 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -2.0221 -1.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.5746 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 2.4763 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 1.4841 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 1.2248 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 1.6884 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.2985 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.1026 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 0.6807 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -0.7093 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -0.5183 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -0.1569 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -1.1984 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -1.0715 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -2.7014 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 -1.5441 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 2.5613 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 3.5519 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 2.5508 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 3.3472 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 2.6176 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 0.1409 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 1.9267 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 0.8351 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -1.6145 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -2.1851 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -1.5379 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3046 -1.7828 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -2.3186 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -3.2136 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -3.3721 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 -2.5162 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9992755 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 20 35 36 55 16 11 32 54 39 10 60 24 23 50 37 31 48 27 28 46 6 29 8 12 9 57 34 51 41 26 56 49 22 5 43 7 62 17 13 61 53 3 25 40 2 19 47 4 45 30 58 18 33 38 44 59 21 52 42 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.14 17 0.71 18 0.28 19 0.28 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 4 -0.57 5 0.14 6 0.14 7 -0.14 8 -0.06 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 8 11 15 16 17 rings 6 7 9 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00987A3300000001 > <PUBCHEM_MMFF94_ENERGY> 64.7334 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 17970638608475027604 12363563 72 18261684734883751451 12553582 1 18269015170543240837 12633257 1 18409739434514786761 128993 33 9583228397349180997 13083527 12 18339921644378450709 14178342 30 18129114337337518865 14251705 54 18341905120690031487 14848160 33 18265341783957566387 15099037 37 18341045233692874480 15352361 1 18408038524275670259 15375358 24 18198900323167577349 17834072 14 18411413990623792445 18186145 218 12252195064427446484 20261772 1 17988637532312430358 20603629 256 16271083688370984718 20626108 58 18187639245187104896 20645477 70 18194966477375530383 21069387 34 17530967994419014850 21202864 24 17631716271343780902 21682296 61 17057525817494913198 23402539 116 18337663135741186705 23419403 2 18191559008435606980 23557571 272 18343019943749493953 23559900 14 18335972104549869736 24859131 72 18268703927295667322 26918003 58 18341888563422397609 3286 77 18041558147722122951 392239 28 16701725155393462410 5104073 3 18413109480624978577 568465 68 17846491509405972936 7064713 232 17418102056740193331 76465 3 18335416915443596355 81228 2 17978246970930638536 9709674 26 18199469861521488637 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 8.48 2.76 1.23 1.49 0.13 -0.25 -5.93 2.31 -1.42 0 0.58 -0.44 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.919 > <PUBCHEM_SHAPE_VOLUME> 206.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027292: 7,8-Dihydroyangonin
