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Showing structure for FDB005759 (alpha-Allocryptopine)
98570 -OEChem-03252317223D 50 53 0 1 0 0 0 0 0999 V2000 5.9670 -0.4469 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 1.8643 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -1.4300 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.6422 2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7432 0.8133 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -1.5890 -0.8038 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6886 -2.5921 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -2.1348 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -1.4196 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -1.0012 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -0.1206 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 1.1606 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 0.3641 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 1.4046 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 0.7790 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -1.3241 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -0.2155 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 1.3869 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.9463 -2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -0.2996 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 1.0182 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 2.2928 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 0.9190 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 2.1746 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 0.9288 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -1.9068 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3941 0.6780 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -2.8367 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -3.5250 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -2.9975 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -1.8818 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -1.4252 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -2.3020 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.0600 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 2.4815 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -2.3573 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 2.4325 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -1.1841 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -2.9118 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -1.9992 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 3.2890 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 3.0679 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 1.0612 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1988 1.1509 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -1.9080 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 -2.9331 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 -1.2945 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -0.2244 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2104 1.5597 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 0.5926 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 98570 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 18 3 16 14 5 4 6 10 12 8 15 9 13 17 11 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 -0.14 11 -0.14 12 -0.14 13 0.09 14 0.2 15 0.42 16 -0.15 17 0.08 18 -0.15 19 0.27 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.56 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.36 6 -0.81 7 0.27 8 0.14 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 2 20 21 25 rings 6 10 13 16 18 20 21 rings 6 11 12 17 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001810A00000007 > <PUBCHEM_MMFF94_ENERGY> 109.1551 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.832 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18201991115405226945 10616163 171 18410573968356736451 10759866 29 18336825286765071082 10906281 52 18270970021251325365 11488393 25 17773051756132654470 11578080 2 16807275918318300911 12011746 2 18342171163938768973 12107183 9 17542780911072249185 12166972 35 10735872893835281466 12236239 1 17822010934653257460 12467345 10 18334298686332630804 12788726 201 17631737045573370384 12838862 33 18339060658634927372 14251751 93 18413385445253320414 14341114 176 18259991444190937475 14341114 328 17894345557907181730 14617045 38 18411983542521917201 14790565 3 18411986853583486888 14840074 17 18343577435274398445 15131766 46 16516824743753914100 15183329 4 18411422783023006652 15196674 1 18409449176482942834 16752209 62 17345750781180203480 1813 80 14476966692464699848 221357 26 18273492355979524064 23227448 37 18339363067055119422 23559900 14 18336539516963924385 23569943 247 15122130342798265390 3004659 81 18410576142201031750 345986 75 11239449125236414812 350125 39 18411419518267859929 4073 2 17894638066850191218 4340502 62 17022906726571318850 474 4 17458352948466209612 5104073 3 18408884010416100936 5265222 85 18199758106247645700 59755656 215 18335981987100247541 59755656 520 17240199963333419946 9709674 26 18267867173256526539 > <PUBCHEM_SHAPE_MULTIPOLES> 521.32 13.35 2.55 1.21 2.4 0.6 0.06 -4.32 2.82 -0.67 0.14 -0.49 0.44 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1135.991 > <PUBCHEM_SHAPE_VOLUME> 283.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005759 (alpha-Allocryptopine)