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Showing structure for FDB001084 (Pancreatin)
449171 -OEChem-09032120283D 50 50 0 0 0 0 0 0 0999 V2000 -7.6972 -0.2658 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -2.0283 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 0.0576 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -1.1479 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -2.4758 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.0840 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -2.5156 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -1.2481 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 0.1491 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 1.3186 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.1048 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.4601 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 1.0688 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 2.2189 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 3.5843 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 2.1336 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 0.9482 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 1.0034 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -0.1289 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -1.5021 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5516 0.1350 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -0.8657 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 -1.0519 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -1.1543 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -3.3003 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -2.6324 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -2.7104 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -3.3664 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.7033 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 1.0574 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 0.1777 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 1.3141 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 2.2441 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 1.3703 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 2.0456 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -1.9058 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.5509 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -2.1524 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 0.1189 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 3.8110 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 4.3847 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 3.6373 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 3.0627 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -0.0097 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 1.9831 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -1.7895 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -2.2831 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 -1.5251 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.1650 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4525 -0.8824 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 449171 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 14 16 29 2 22 12 30 24 18 19 27 1 17 15 6 28 4 21 25 3 11 13 7 10 20 9 26 8 5 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.65 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.14 22 0.71 3 0.14 35 0.15 39 0.15 43 0.15 44 0.15 45 0.15 49 0.15 50 0.5 6 -0.14 7 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 1 2 22 anion 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006DA930000000E > <PUBCHEM_MMFF94_ENERGY> 55.4961 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 10807930492700692829 10622 236 17681258980563851290 11069576 57 17750223712743566690 12516196 113 18343863329218776001 12553582 1 18341597214199692549 12592606 108 18343862239404748351 12633257 1 15051719902582276633 13533116 47 18201153369107399609 13631057 29 18339645534480622064 13685833 64 18413109485352253825 13955234 65 17984699180494139857 14576447 43 18335423418387962408 14617045 38 18334295388029836355 14767858 380 18261123988887135932 14931854 50 18186804642894826910 15183329 4 18408880716782968849 15352361 1 18411981343013410401 15475509 35 15123239775895505220 15483637 11 17977384159530667387 15537594 2 18341328972244249807 15927050 60 17767400553880053356 17134984 74 17603586343803856947 17492 89 18124316000423397966 17909252 39 18341895135176243074 19319366 153 18040710377113389522 20157964 124 8214148464314736617 20403669 9 18273218586194774015 21054139 6 18187086097129761946 21774942 28 14129602342602182743 221357 26 18335136479759170603 2215653 11 18335975437834160263 22950370 63 18340772550472352209 23016692 55 18412830179191648421 235170 7 16370722599978742959 23522609 53 18124628386048227065 23559900 14 18339355392376056665 239999 70 18272934959819697504 2748736 6 8502378806787198471 2838139 119 8862947152288466315 2871803 45 18187646882039792928 3004659 81 18114179701183793386 314194 84 18409459080561567713 329604 57 18408606933338129390 3421961 26 18341889735954153729 3472631 163 11674889883025348987 351380 3 18343581841625786023 439807 62 18261110738585901679 46194498 28 17530963630848774541 465052 167 18202004330296773837 5385378 56 8862674490226736756 58260988 587 17345459565961627016 59682541 52 15140954007366574714 60111433 81 12667842569160860389 7970288 3 18342174427871918439 960060 61 18041001743214497005 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 17.4 3.02 1.11 28.83 1.09 0.2 -10.42 5.03 -1.67 -0.67 -1.25 -0.23 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 886.913 > <PUBCHEM_SHAPE_VOLUME> 258.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001084 (Pancreatin)