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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D0816: Isobergapten
68082 -OEChem-10012102493D 24 26 0 0 0 0 0 0 0999 V2000 3.2736 -0.6115 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -1.6231 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 2.9913 0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -2.1244 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -1.0484 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -0.6522 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.7022 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.0581 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 1.6628 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 1.3009 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -2.2734 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 1.0789 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -1.9529 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 0.1501 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 -1.2820 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 3.7399 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 2.0378 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -3.2670 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 2.1215 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 -2.5351 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 0.4293 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 4.7535 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 3.2978 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 3.7985 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68082 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.28 10 -0.15 11 -0.15 12 -0.18 13 -0.01 14 -0.14 15 0.71 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.15 3 -0.36 4 -0.57 6 0.08 7 0.03 8 0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 5 1 5 8 11 13 rings 6 2 6 7 12 14 15 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 000109F200000001 > <PUBCHEM_MMFF94_ENERGY> 52.3964 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.574 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17834674172841319533 10967382 1 18195527227546151282 11471102 20 18267297810885283935 12553582 1 18410579439781457867 13140716 1 18411981321412032186 14648413 74 18191305098901074819 14817 1 14930415453261251385 16945 1 18194682558003265554 17990270 104 18337950211518898755 19591789 44 16968308591324835746 19868273 325 18410576141341175751 20510252 161 17839176308053744896 20559304 39 18267586994942954587 20645476 183 17181121837356605830 20645477 70 17975964681893010375 21267235 1 18340497689608406435 21501502 16 18411987996107675403 21524375 3 17179673174746947729 221490 88 18192435384075580227 2255824 54 18122631822959511621 2334 1 18411981398716161866 23402539 116 18055621833860705389 23463225 33 18411984641469399694 23530152 11 17329994010638930405 23552423 10 18195530530739862341 23559900 14 17191223029866361870 257057 1 18411129208500970002 2748010 2 18412536617728378900 3091708 16 9211513262920761992 34934 24 18338507552123770547 352729 6 17114101067235401024 458136 41 17615428277598357729 54173680 148 18194965132391643538 6992083 37 18198922339491404481 7364860 26 18196654227017499169 7832392 63 18412826867792780289 81228 2 18193281788658321912 8809292 202 18335989657580015970 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 4.63 3.53 0.66 0.42 2.81 -0.03 -3.52 -0.07 -1.11 -0.6 -0.02 0.19 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 686.198 > <PUBCHEM_SHAPE_VOLUME> 163.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0816: Isobergapten