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Showing structure for FDB004901 (Proanthocyanidins)
108065 -OEChem-10012102363D 71 76 0 1 0 0 0 0 0999 V2000 3.6572 -0.5669 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 0.7157 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -1.6613 -1.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 2.6813 0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 2.2219 0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 3.7171 4.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 3.1532 -1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 2.9841 -3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7372 -0.1720 -3.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 -2.7608 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 -2.0856 -2.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -6.2043 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 0.6558 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3942 -0.7935 -0.0847 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6900 1.4712 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -0.9394 0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0854 1.2779 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 1.4706 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 2.2395 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 1.7004 1.9919 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7377 0.4385 1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3148 2.2713 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 0.6427 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 2.2151 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -2.3503 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 2.9752 3.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 2.5013 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 2.9635 2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 -0.2372 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 1.2121 -2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 3.0751 -2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 2.4296 -3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -2.6923 1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 -3.2994 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -1.2002 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 0.1062 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -3.9883 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -4.5956 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -0.5152 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 -1.8217 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 -4.9400 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 -1.4791 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -2.8162 -3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.5910 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -1.1179 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -0.2803 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 1.4803 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -0.2873 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 1.6685 3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 3.3012 3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 3.5401 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -1.4384 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 0.7070 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 4.0226 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -1.9605 2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -3.0568 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 3.4537 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 -1.4643 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 0.8622 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 2.7921 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 4.1540 4.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 2.5850 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -4.2507 3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -5.3282 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 3.8239 -4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 0.5069 -3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 -2.8674 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -6.7285 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 -2.1897 -4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 -3.6682 -3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -3.2020 -2.9978 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 52 1 0 0 0 0 4 20 1 0 0 0 0 4 57 1 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 32 1 0 0 0 0 8 65 1 0 0 0 0 9 39 1 0 0 0 0 9 66 1 0 0 0 0 10 40 1 0 0 0 0 10 67 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 41 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 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 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 46 1 0 0 0 0 17 23 1 0 0 0 0 17 27 2 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 29 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 30 2 0 0 0 0 24 28 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 33 37 1 0 0 0 0 33 55 1 0 0 0 0 34 38 2 0 0 0 0 34 56 1 0 0 0 0 35 40 1 0 0 0 0 35 58 1 0 0 0 0 36 39 2 0 0 0 0 36 59 1 0 0 0 0 37 41 2 0 0 0 0 37 63 1 0 0 0 0 38 41 1 0 0 0 0 38 64 1 0 0 0 0 39 42 1 0 0 0 0 40 42 2 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 108065 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 17 4 14 20 5 26 25 18 8 22 6 3 24 23 21 16 15 1 12 10 19 27 13 9 11 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 61 1 -0.36 10 -0.53 11 -0.36 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 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 0.08 41 0.08 42 0.08 43 0.28 5 -0.53 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.15 64 0.15 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> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 acceptor 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 26 28 rings 6 17 23 27 30 31 32 rings 6 2 18 19 20 21 22 rings 6 25 33 34 37 38 41 rings 6 29 35 36 39 40 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 810 > <PUBCHEM_CONFORMER_ID> 0001A62100000002 > <PUBCHEM_MMFF94_ENERGY> 150.4766 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.573 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 18338516327111708595 10928967 22 18058734744716342263 11069576 57 18409169904814451358 11093857 51 18045217399670796036 11377469 6 17829908533027583288 11578080 2 18120653540219200696 11763715 3 18201727193595748248 12655387 17 17846215515704213697 12977781 61 17836885037380242481 131258 38 18127387146410387566 13636023 20 18409452517941580844 13690498 29 17630635446987445053 14068700 675 18122613968786354210 14674994 50 17616521861886539076 15320294 125 17765450746518694081 15419009 47 17903333937248546533 17138139 8 18057907881474817468 17909252 39 18114173150984556460 19315092 285 18342728607760116720 19319366 153 18267026244139928878 20505436 4 17333431844703738648 21458453 9 16986560132422961282 25222932 49 17845926437564607848 4017518 198 16613641814097449606 44802255 64 16883323915332307388 5080951 261 17033310070040235306 513532 50 15936677259377935842 5223283 242 17532359869388141527 57527293 21 17760373189459429234 57527295 17 18343305898804466281 59025328 239 18114460055242566356 6058803 2 18195270839690175376 6700243 42 17313653958972571231 86090 222 17550395476193450011 9831232 110 17905313376645101951 > <PUBCHEM_SHAPE_MULTIPOLES> 814.49 12.81 6.61 4.16 17.97 7.32 -0.75 13.9 -8.27 -9.4 3.13 -0.59 -3.9 -8.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 1827.784 > <PUBCHEM_SHAPE_VOLUME> 424 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004901 (Proanthocyanidins)