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Showing structure for FDB012206 (Procyanidin B4)
147299 -OEChem-09042100593D 68 73 0 1 0 0 0 0 0999 V2000 -1.3343 0.6247 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.4478 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 3.3508 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -2.8201 -1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 3.6138 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 0.7255 -3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 1.1128 2.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -1.8953 4.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 0.4533 -2.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4325 2.4441 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -3.8755 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -5.0047 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 1.8841 0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2102 2.0474 -0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2403 1.5578 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 1.9072 1.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0791 0.8910 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 0.3750 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 0.0656 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.2021 -2.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8759 -1.4571 -1.7902 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1632 -1.2127 -2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 0.3215 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 2.4525 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 2.0485 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 0.5435 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 0.9774 -2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 2.1646 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -2.4065 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.6260 3.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -0.3882 3.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 1.1786 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.9798 3.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 3.0476 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -2.7116 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -2.9725 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 1.3088 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 3.1777 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.3083 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -3.5849 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -3.8456 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -4.1517 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 2.8417 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.3336 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 2.6845 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -2.9948 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.9366 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -0.9681 -3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -1.6686 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.8696 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 3.3842 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -1.0782 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 -0.6475 4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 0.3869 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 3.7325 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -3.5881 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -2.2939 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -2.7430 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 4.0328 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 1.4644 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 2.0426 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 3.9607 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 -4.2802 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -2.0187 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5749 0.6875 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9030 3.1864 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -3.4106 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -5.2968 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 24 1 0 0 0 0 5 59 1 0 0 0 0 6 27 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 64 1 0 0 0 0 9 37 1 0 0 0 0 9 65 1 0 0 0 0 10 39 1 0 0 0 0 10 66 1 0 0 0 0 11 40 1 0 0 0 0 11 67 1 0 0 0 0 12 42 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 26 2 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 30 2 0 0 0 0 24 28 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 28 50 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 37 1 0 0 0 0 32 54 1 0 0 0 0 34 38 2 0 0 0 0 34 55 1 0 0 0 0 35 40 1 0 0 0 0 35 57 1 0 0 0 0 36 41 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 147299 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 21 32 38 36 24 40 4 30 18 5 27 44 31 20 37 29 3 25 6 33 19 35 45 34 41 11 7 39 28 22 2 46 26 8 12 15 42 23 17 43 9 16 13 10 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 -0.14 16 0.42 17 -0.14 18 0.08 19 -0.14 2 -0.36 20 0.28 21 0.42 22 0.14 23 0.08 24 0.08 25 -0.14 26 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.08 41 -0.15 42 0.08 5 -0.53 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 16 17 23 rings 6 15 18 19 24 27 28 rings 6 17 23 26 30 31 33 rings 6 2 18 19 20 21 22 rings 6 25 32 34 37 38 39 rings 6 29 35 36 40 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 986 > <PUBCHEM_CONFORMER_ID> 00023F6300000001 > <PUBCHEM_MMFF94_ENERGY> 136.3973 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.582 > <PUBCHEM_SHAPE_FINGERPRINT> 10258939 38 17621594343307835752 11093857 51 18055058862464356447 11421498 54 17537978643756422802 11582403 64 17895486851003232028 12156800 1 18267569364102535994 12539747 72 18264198291849674016 12788726 201 17976521026001763399 13636023 20 17477485300733730989 13726171 33 18124592248298575377 14040222 75 17478282834028673903 14068700 675 17125927487714168110 14932702 115 17989215849300030477 15219462 58 17390241647995258880 15324884 4 17976575946034154580 15444296 8 17335019805528829946 15484559 13 18197221352016723661 15968369 26 18127385927034424207 16067690 210 17902500816308190643 17909252 39 16917061157792532975 17974551 9 16031180387038656679 20587220 17 16009568211101505103 20764821 26 18339344281380057651 20775438 99 18130775742488767367 21304303 282 17532940608726811632 238 59 18124336920517545765 238918 7 16411216668342196327 24941158 1 15792560851916678215 27425 322 17386588949386198245 3380486 77 17837231280975557830 44802255 64 14496452168723562986 463206 1 17764886697048174959 469060 322 17690883293994407814 513532 50 16734118808336393749 563151 248 18114726176106962768 57527306 92 17038360654689770796 57527358 35 15511176172730440054 6376802 137 16485854567653554102 66674814 147 18126297337102429894 6669772 16 17532394001361380104 > <PUBCHEM_SHAPE_MULTIPOLES> 793.91 8.55 5.68 4.11 7.24 5.95 5.12 -8.06 -7.71 4.71 -1.09 -3.47 1.47 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1788.038 > <PUBCHEM_SHAPE_VOLUME> 412.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012206 (Procyanidin B4)