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Showing structure for T3D4022: Sanguinarine
5154 -OEChem-09042102013D 39 44 0 0 0 0 0 0 0999 V2000 -4.4631 1.8357 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.0135 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 1.8104 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -0.4145 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 1.3017 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3506 0.0834 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -1.0577 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -0.8787 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -0.0377 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 0.4388 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -1.3440 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 1.5059 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 0.6328 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -2.3199 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -2.4600 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 1.0682 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -1.9429 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 -0.4179 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -1.5271 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 0.8486 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -0.4152 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 2.6036 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 -1.7196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8417 1.4177 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.0017 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.5218 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -3.2383 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -3.4658 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 2.1186 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.9806 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -2.5206 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 2.7150 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 2.7316 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 3.4461 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.5515 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 1.8256 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 1.8267 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.2482 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 1.2439 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 1 5 1 M END > <PUBCHEM_COMPOUND_CID> 5154 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 12 0.21 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.49 23 -0.15 24 0.56 25 0.56 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 35 0.15 4 -0.36 5 -0.21 6 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 13 18 24 rings 5 3 4 20 21 25 rings 6 5 6 7 8 10 12 rings 6 6 7 9 11 14 15 rings 6 8 10 13 17 18 23 rings 6 9 11 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 0000142200000001 > <PUBCHEM_MMFF94_ENERGY> 113.4665 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.128 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186524323279864105 10411042 1 17618223244747209527 10906281 52 18336284382530262978 10967382 1 18410855425779206790 1100329 8 18339643472284429128 11112241 14 16556193886656709624 11578080 2 16807554090375535631 12011746 2 18412826888850924340 12107183 9 17690561883794432083 12236239 1 18408322185374767150 12403259 415 18130221674585489008 12516196 113 18131067143003061865 12788726 201 17417252014019024481 12838862 33 18339060649374956321 13140716 1 18266746955617810049 13402501 40 18410012143304873448 13785724 45 17905603299316244026 14528608 73 18413388747977643518 14787075 74 18409447007276545018 14790565 3 18410296951413978956 15196674 1 18410575089032152582 15927050 60 17622724645435174972 1601671 61 18411698789857555088 1813 80 17022906730945375005 18608769 82 18336269050515641467 18681886 176 18341888649158012136 19591789 44 18267020737727565254 200 152 18131631183999229155 20511986 3 18336532872152852551 20642791 178 18115601472581724669 21033648 29 18059000804548558098 21236236 1 18411699924246048239 21267235 1 18410582794145550279 21279426 13 18339362946363330118 21304253 335 18335145279888814645 21421861 104 17896874357452828050 21792934 111 18266444439058291824 23402539 116 18342452673096058414 23559900 14 18342450486905308121 23622692 118 17986382511711350703 3004659 81 18334577928411377508 335352 9 18410573993762498172 34797466 226 17346324833603076516 34934 24 18410852140514431679 350125 39 18410009919282135796 3545911 37 18411420604815146143 3680242 22 18262515888602517322 4073 2 18041003985604417226 4214541 1 18410855464845258661 474229 33 18411136952612062134 5104073 3 18408604742699210947 5486654 2 18411704305101919916 59755656 215 18339367375102736574 59755656 520 17312820489643980514 6138700 20 18410013213311068242 9709674 26 18411424981471898967 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 13.3 2.51 0.6 1.09 0.19 0 -3.54 0.01 -0.16 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1142.307 > <PUBCHEM_SHAPE_VOLUME> 245.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4022: Sanguinarine
