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Showing structure for CHEM028514: (+)-Norushinsunine N-oxide
13891870 -OEChem-03242305523D 40 44 0 1 0 0 0 0 0999 V2000 -3.3259 -0.0594 -1.1976 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1760 1.5253 -1.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -1.2561 -0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.5265 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 0.1461 0.1299 N 0 3 2 0 0 0 0 0 0 0 0 0 -1.5904 0.5600 0.3697 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5816 -0.5780 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 1.7905 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3206 -1.1329 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.9280 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 -2.2820 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -0.2489 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 2.1810 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 1.1741 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 1.2082 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -1.3231 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 -2.9648 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -2.6317 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 3.5380 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 1.5912 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 3.9172 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -2.6454 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 2.9450 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 0.8327 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 2.6380 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 -1.3612 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -0.9147 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -2.5926 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -3.1369 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 2.0986 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 0.8242 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.4078 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -4.0031 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 4.3048 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 1.2828 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 0.8776 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 4.9677 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -2.8882 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 -2.8101 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 3.2365 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 13891870 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 7 6 5 8 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.75 10 -0.14 11 0.14 13 -0.14 15 0.26 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.56 23 -0.15 3 -0.36 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.36 40 0.15 5 -0.02 6 0.4 7 -0.14 8 0.42 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 3 4 16 18 22 rings 6 13 14 19 20 21 23 rings 6 5 6 7 9 10 11 rings 6 6 7 8 12 13 14 rings 6 7 10 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00D3F91E00000001 > <PUBCHEM_MMFF94_ENERGY> 74.6284 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.985 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 16896239414340736385 10319926 262 16760556969476357448 10411042 1 18194966227761830547 10967382 1 18410858724472228850 1100329 8 17907585726774556881 11370993 70 17980193407354321513 11578080 2 16879601874602612366 11680986 33 18336552706749825035 12035758 1 18337105666218809344 12173636 292 17692530426347085381 12553582 1 18194964028468971467 12788726 201 17758688749881751546 13027679 85 18122628249478448429 13140716 1 18408604781375145099 138480 1 18411141294618114258 14081887 123 16326245525027057216 14223421 5 18192155012841953379 14790565 3 17259352068325281584 14955137 171 17907896957669296587 15006816 218 18267586995011571856 15230672 131 18120940762405459236 15475509 8 17340721533548710589 16945 1 18122912185581929577 19591789 44 18122068869017201484 20028762 73 17480303808597948990 20510252 161 17691688879192481698 20775438 99 17690508218953918895 21029758 11 18194679259368187951 22182313 1 18041836324749467199 2334 1 18265334091175267066 23419403 2 18115571678250719605 23557571 272 17766005995680513126 23559900 14 18412538838231797865 238 59 17758909944902259869 2748010 2 18263648518496395171 3091708 16 8927487406401296952 350125 39 18122073258009457090 352729 6 17545885287658361553 58807428 26 17834968837578148618 5939293 188 18339643343329960826 6438718 38 16474614680477217638 6443956 14 18265897951999547197 7364860 26 18339928207024974186 81228 2 17694797224201977098 90525 40 17544756089374917128 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 5.38 4.97 0.88 0.69 4.29 0.22 -3.84 -1.16 1.05 0.57 -0.23 -0.41 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1007.621 > <PUBCHEM_SHAPE_VOLUME> 231 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028514: (+)-Norushinsunine N-oxide