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Showing structure for CHEM030291: (-)-Maackiain
363863 -OEChem-03252301143D 33 37 0 1 0 0 0 0 0999 V2000 -0.0279 0.5428 1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -1.6551 -1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -0.4331 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 1.7345 -0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 1.3140 -1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -1.6985 1.0066 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8494 -0.5756 1.6373 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1472 -0.8969 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -2.4856 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -0.1064 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 0.3623 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -0.6588 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 -1.2528 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 1.3193 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 -0.2904 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 0.9133 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 0.9539 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -0.1714 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 1.3856 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 0.8470 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 0.8517 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -2.3707 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.9324 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -3.0853 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -3.1876 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -2.2293 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 2.2915 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 1.3522 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -0.5919 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 2.1791 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 1.3317 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 0.6964 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4934 2.0161 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 363863 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.56 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 33 0.45 4 -0.36 5 -0.53 6 0.14 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 7 8 11 rings 5 3 4 15 17 21 rings 6 10 12 16 18 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00058D5700000001 > <PUBCHEM_MMFF94_ENERGY> 66.4097 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.31 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411132533064483733 10756046 5 17773042959738054767 10863032 1 18408321094527225818 1100329 8 11110339177928228082 11640471 11 17676762158389013938 11796584 16 12751234835565052861 11961588 58 18263922318799123108 12251169 10 12035736409295436243 12633257 1 11891339776365896980 12670546 177 17918274250984955293 12824470 246 13110699202619861006 12892183 10 13045934707594807468 13103583 49 9223235165058747989 13134695 92 16953367980808740530 13583140 156 16226333723665032497 14178342 30 12613050404039452393 15061688 2 17458346346610579398 15163728 17 17968675868566089502 15188451 53 8069733071648575801 15209289 33 10519990365479596644 15209294 21 15357982312700908608 15210252 30 18411417293396407160 15475509 35 12247098888658093741 16945 1 18060703866202675955 17804303 29 11025793142001721627 1813 80 11743843590192684322 18186145 218 18059862795847444538 192875 21 18201157651120780066 193927 3 13254805663037653188 19784866 135 11815625168073152719 19862831 5 17775569727716320320 200 152 15626235619269702144 20361792 2 12895068500791557243 20645477 70 15625642995213412849 20775530 9 13037532175464452124 20871999 31 17489873721846088505 21033648 29 13840250490512741839 21637258 2 13182741429054008684 21713013 43 16845568742706576653 21731228 192 14923948972112347536 21731516 1 12319739141842809434 21756936 100 15287359620461706078 22149856 69 15070046439196574689 22182313 1 17700405068516566602 22393880 68 17846495928695140508 22907989 373 17980221977550231276 23114952 82 18198345052546888831 23184049 59 13262388969032860850 23557571 272 18262528116290220299 23559900 14 18058442110897910902 238 59 17846784026780342814 25 1 18271542913473665170 2748010 2 17483944248647595499 2838139 119 18113617915314573116 2871803 45 17418089927324878765 3323516 105 17346592014933627947 3472631 163 17821446880703402557 3737641 26 10015047338884933652 4028521 119 18413672426135465892 474 4 17748826306362315045 5262128 65 16917083160841723376 57724786 102 16950288390741980812 58807428 26 12035725380310550249 7970288 3 12751239207246116709 83771 10 11527951149131536042 8509985 295 11891334214805261479 90316 7 9007064586548425771 960060 61 16415186871986958501 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 8.69 1.87 1.61 1.58 0.62 0.09 -5.28 -5.03 -0.13 -0.06 -0.62 -0.18 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 930.607 > <PUBCHEM_SHAPE_VOLUME> 204.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030291: (-)-Maackiain