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Showing structure for T3D3672: Aflatoxin M2
23318 -OEChem-10231900403D 38 42 0 1 0 0 0 0 0999 V2000 -4.4692 -0.2216 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 1.4512 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -1.3642 -1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -1.6536 -0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 3.0993 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.9907 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -3.1992 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -0.9007 -0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8477 0.1027 -0.2787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5398 -0.0184 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -1.9917 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -1.2478 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 1.2952 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -0.3084 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 0.7174 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 0.3444 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 2.3396 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 2.0433 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 1.2953 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -0.9367 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 0.4066 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -0.9700 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.0341 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 3.7420 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 0.0505 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -2.7337 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -2.5301 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -0.7702 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -1.8936 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 3.3614 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 -1.8054 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.0013 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 1.8391 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 0.4464 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 0.6681 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 4.5200 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 4.2212 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 3.0443 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23318 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.56 10 -0.14 12 0.28 13 0.08 14 0.08 15 0.03 16 -0.17 17 -0.15 18 0.08 19 0.14 2 -0.36 20 0.03 21 0.06 22 0.49 23 0.71 24 0.28 3 -0.68 30 0.15 31 0.4 4 -0.23 5 -0.36 6 -0.57 7 -0.57 8 0.42 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 20 anion 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 9 11 12 rings 5 16 19 20 21 22 rings 5 2 8 9 10 13 rings 6 10 13 14 15 17 18 rings 6 4 14 15 16 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00005B1600000001 > <PUBCHEM_MMFF94_ENERGY> 88.14 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.784 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18341048510705656486 10967382 1 18411978044584015556 1100329 8 18051130595276118432 11578080 2 17241306054228660076 12236239 1 17704352191323356887 12553582 1 18410849945490581894 12596599 1 17632306716976321823 12633257 1 18265353835825729715 13132413 78 18341892974169265925 13140716 1 18124034786821955363 13224815 77 18412261731326692674 13544653 18 18408884040185355078 13583140 156 16953063652268440200 138480 1 18410292527787808468 14223421 5 18195807371420649318 14787075 74 17969227909376672122 14790565 3 18050015681542697684 14955137 171 18269854119358240040 15042514 8 18121501246097144784 15196674 1 18411697664850371568 15927050 60 17691977376794077756 16945 1 18339077193825948247 18785283 64 18044669825674095761 19591789 44 17544767080301858988 200 152 18059564802737736615 20261772 1 18273214209517980782 20642791 178 18262245520390777756 20645477 70 18190728929228298365 20739085 24 18339093635193132392 21029758 27 18335707143474167388 21267235 1 18340211803689441046 221490 88 18262523705305800032 2334 1 18339920411722622390 23366157 5 17969218022267303364 23402539 116 18342163467568507510 23559900 14 18338228263886663864 2748010 2 18269550533636682180 335352 9 18339078173152767301 34934 24 18339071576014025733 350125 39 18192997238501026661 458136 41 17903371637965360129 5104073 3 18340200779178013808 7364860 26 18338799038743464900 81228 2 18051417270693249217 8809292 202 18333453135962824611 9709674 26 18196372524449953798 > <PUBCHEM_SHAPE_MULTIPOLES> 452.82 7.94 3.4 0.94 0.3 1.6 -0.02 -2.95 1.44 2.02 -0.4 -0.83 -0.21 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1036.573 > <PUBCHEM_SHAPE_VOLUME> 236.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3672: Aflatoxin M2