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Showing structure for FDB012225 (Daidzin)
107971 -OEChem-09042105493D 50 53 0 1 0 0 0 0 0999 V2000 3.6165 0.5475 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.6578 -0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 -0.5749 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 2.1958 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -2.3504 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 3.1562 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -0.5806 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -0.3260 -2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8535 0.9353 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -0.1513 0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8738 1.1922 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1086 -1.2063 0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3943 1.5840 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6759 -0.6751 0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1499 2.8627 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -1.3583 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.1153 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -1.2965 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8104 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -0.7483 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.9910 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -0.4198 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -0.1975 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -0.2962 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 0.0991 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 1.4226 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 -0.9425 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 1.7033 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0799 -0.6617 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5207 0.6612 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -0.0476 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 1.1196 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 -1.5397 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 1.7461 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -0.5168 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 2.7453 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 3.7174 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 0.1216 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 2.9698 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.9946 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 2.3911 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.1781 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -1.4847 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -0.9470 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -0.1592 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 2.2460 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -1.9790 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9256 2.7382 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7962 -1.4777 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9774 1.8995 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107971 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 88 16 80 2 54 90 49 18 14 19 71 35 30 62 46 78 43 32 60 22 8 33 20 52 53 7 87 84 28 58 61 65 57 34 79 5 37 70 74 55 9 39 81 11 50 21 4 38 59 82 91 26 69 12 92 85 66 24 41 23 45 6 27 29 73 42 77 89 25 44 75 83 56 72 3 10 48 64 47 17 13 31 51 36 86 15 67 68 40 63 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.09 21 -0.15 22 0.47 23 -0.01 24 -0.07 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 7 19 20 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001A5C300000001 > <PUBCHEM_MMFF94_ENERGY> 99.5103 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.368 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18272932717888928119 10162869 55 18341039792407427127 10165383 225 17313391132722325506 10673678 19 18131356348767716468 10939801 23 18271525407530773760 11456790 92 18114178614483481536 11524674 6 14273463583054089593 11646440 116 16370730314061539325 11719270 70 17774721978482248575 11796584 16 11458430128598300673 11828532 37 15912758517824036582 11991303 11 17632572786385591783 12107698 1 18334856086861439712 12236239 1 18060134366946354350 13533116 47 17749951055582439602 13540713 4 16010696227779052567 13617811 41 16415482644825129169 13685833 64 8935000365095813643 13911987 19 16845570878027898589 14294032 229 17131284454092803337 14705955 166 17458616792201783317 14849402 71 18188214302775140484 15131766 46 18196649820708640532 15183329 4 16415764137108276817 15419008 145 18263353708221627168 15419008 47 17313379011243221548 1577012 14 18060132185218733422 16989713 51 16844715578399252135 18335252 114 18060698377424492316 19301679 30 17976251345596851690 19319366 153 17274821307706063919 20157964 124 18342742888400015330 20505436 4 18201432628171363286 20511986 3 17774709974850028672 20812841 46 18113617854994717441 21033648 29 17749951176110042240 21130935 74 18113901533343087451 21150785 3 12463566279615991139 21298829 104 18271239543171066744 21641784 216 16558483997815850625 21792934 111 17240765065360641421 22122407 14 18339372932162871744 22224240 67 17967532368168604603 22956985 138 13553126133349791088 23559900 14 15430614946893646095 23569914 2 17759471769997398469 23576562 1 16558169619590926977 24771750 20 16700037495408035809 25269216 80 15697142101938025357 2838139 119 18413101771496506181 312425 54 17676206887721288091 3383291 50 14707214314246136489 3472631 163 16773512282961994872 34797466 226 18272380737619285807 397830 11 18188222004125879115 4073 2 17895762910142708394 4144715 1 18335994068864467123 4325135 7 18343865515842120875 4340502 62 18409732829014113831 5080951 261 17241597502626256051 54039377 194 11025782190700852096 57724786 102 18114463491559781924 > <PUBCHEM_SHAPE_MULTIPOLES> 564.56 21.92 2.26 1.35 14.49 1.62 0.47 8.34 -6.25 -3.4 0.29 0.05 -0.42 -0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1235.977 > <PUBCHEM_SHAPE_VOLUME> 302.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012225 (Daidzin)