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Showing structure for T3D4696: Griseofulvin
441140 -OEChem-03112017113D 41 43 0 1 0 0 0 0 0999 V2000 2.4502 -2.9483 -0.5177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -1.3861 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -1.4171 1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 1.9529 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 0.1201 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 2.7567 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -0.9787 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -0.4149 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9518 -0.3264 -1.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2528 0.4762 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 0.8817 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -0.8312 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.2220 -2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 0.6211 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.7114 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 -0.0349 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 -0.6786 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 1.4502 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -1.2854 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 0.8838 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -0.4741 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -0.6661 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 3.6984 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -0.9098 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -1.3541 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 0.3867 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 1.5395 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 1.2595 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -0.3783 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.1976 -3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -1.0120 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.4968 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.9931 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -0.8557 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 0.4085 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 3.4621 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 3.7052 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 4.6918 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 0.1337 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -1.4087 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 -1.4160 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441140 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 4 8 3 7 6 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 0.06 11 0.42 12 -0.06 14 0.09 15 0.08 16 0.49 17 -0.14 18 0.08 19 0.18 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.28 3 -0.36 31 0.15 32 0.15 4 -0.57 5 -0.57 6 -0.36 7 -0.36 8 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 8 11 14 15 rings 6 14 15 18 19 20 21 rings 6 8 9 10 12 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006BB3400000002 > <PUBCHEM_MMFF94_ENERGY> 85.3014 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.786 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17544219502026340880 10366900 7 18040996245572020451 10369192 42 17393334625475431372 10863032 1 18199462345935206495 11471102 20 18341326768851881284 11578080 2 17605860202632994389 11582403 64 16602868146455037597 11640471 11 17345756433283389545 12011746 2 18410296886936585702 12236239 1 17131828776952227111 12553582 1 18272077263387860662 12596599 1 17631745970552184990 12788726 201 18116708504892323736 13009979 54 17060338573478867295 13140716 1 18198047287112671706 13583140 156 17844803896696626835 13911987 19 18336564776098667566 16945 1 18342454863539811630 17349148 13 16702303472723641645 17357779 13 18342167826670344580 1813 80 17988658358888306812 18186145 218 18041262336397759661 192875 21 17346601897727333505 19930381 70 18268425725005714039 200 152 17846775191705671211 20600515 1 16588309414201698183 20645477 70 18411415154849852648 21267235 1 18202005408339054094 23175994 123 18409169887349121900 23419403 2 17970084411327462281 23493267 7 17385438813009967594 23526113 38 18187923928504548323 23557571 272 17385729058631903830 23558518 356 17614846211025265178 23559900 14 17822012050875204157 2748010 2 18121774204164159344 350125 39 17907578378306539510 4409770 3 15323689283570265991 474 4 18200303463265909912 57527295 17 18118662371530573775 77492 1 17203325654361562383 81228 2 18049998892736648792 9709674 26 18116993484514589331 9981440 41 16336348813147050794 > <PUBCHEM_SHAPE_MULTIPOLES> 460.56 8.05 2.57 1.92 1.06 1.88 0.32 -2.16 -1.36 2.78 0.19 -1.89 -0.37 1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 995.123 > <PUBCHEM_SHAPE_VOLUME> 256.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4696: Griseofulvin