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Showing structure for T3D4027: (S)-Isocorydine
10143 -OEChem-03242323123D 48 51 0 1 0 0 0 0 0999 V2000 0.9248 2.4011 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 3.8097 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 1.1699 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -0.3750 0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -2.4058 -0.1971 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6002 -1.8631 0.1857 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5167 -0.3385 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -2.4976 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 0.4338 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -1.6734 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 0.2890 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -0.2273 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -1.9132 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.5438 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 1.6924 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 1.8268 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -3.8361 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 2.4523 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -0.0413 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -2.7263 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 -0.8605 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -2.2002 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 2.6679 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 4.5679 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 0.1913 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -2.0833 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -2.3361 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -3.5788 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -1.7086 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -2.1262 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 0.3330 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -0.1957 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 2.4230 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -4.0567 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -4.4362 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 -4.1921 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -3.7757 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 -2.8427 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 1.2781 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 1.7551 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 3.0505 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 3.4281 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 4.3901 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 5.6284 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 4.3158 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 1.0295 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.5680 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 0.5618 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10143 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.27 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 3 -0.53 33 0.15 37 0.15 38 0.15 39 0.45 4 -0.36 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 6 13 14 19 20 21 22 rings 6 5 6 7 9 10 12 rings 6 6 7 8 11 13 14 rings 6 7 9 11 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0000279F00000001 > <PUBCHEM_MMFF94_ENERGY> 116.9741 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17040656989098333364 10319926 262 18124290759280551322 10411042 1 18194681690225498407 10616163 171 18411138013537536518 10670039 82 18335434443922335892 10906281 52 18340498768288152565 10967382 1 17978228592939132535 1100329 8 18337112375490617955 11578080 2 17168963695263356268 12035759 4 18118428304255125068 12173636 292 18050846620010996973 12293681 4 18187090597580632186 12403260 363 17906718216262995519 12553582 1 18410292561925760399 12633257 1 17545315277216549216 12788726 201 18334009471560985626 13140716 1 18339082704247955097 133893 2 16517124836775821908 138480 1 15600891476638204193 14081887 123 18340756062145332306 14178342 30 18265040359015807298 14223421 5 18341047419847299290 14363568 33 17760385673921082168 14787075 74 18041563666940026330 14790565 3 17544482311070187597 14955137 171 18194131938684933323 15042514 8 18410011026803683491 16087824 20 18410855426987209597 16945 1 18411698746918334095 17357779 13 18338498786311622303 18336668 15 18041839648563505276 19591789 44 18122629628262910884 20510252 161 18198621030123631721 20642791 178 18116725194818432549 20905425 154 18341615863027066534 21267235 1 18338242659968810642 21796203 349 17758153588165665147 2334 1 18122347049590355407 23557571 272 18342465803117147870 23558518 356 18118694222554126170 23559900 14 18339633550767485777 238 59 16242059669025763660 23845131 108 17328878595581448305 2748010 2 17977111154328599927 283562 15 18196363724636899257 3091708 16 9206180635989606345 335352 9 18410009975143240719 3380486 145 18410304622679159739 34934 24 18408598141625022755 350125 39 18339365265629819392 5104073 3 18268144262939909570 7364860 26 18050004699157418617 81228 2 18189059711267866673 9709674 26 18198340646116548070 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 7.19 5.03 0.88 5.69 2.94 -0.15 -3.21 0.86 -3.61 -0.02 0.25 0.49 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1069.577 > <PUBCHEM_SHAPE_VOLUME> 262.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4027: (S)-Isocorydine