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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002332 (Hyperforin)
3662 -OEChem-09042102543D 91 92 0 1 0 0 0 0 0999 V2000 -1.5589 1.4703 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 -2.3540 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 0.8268 -2.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 2.9546 0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 0.2154 1.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2623 0.9255 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2922 -1.3291 1.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2958 -0.8719 1.3074 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0925 -1.6332 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 0.6054 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 0.4415 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 0.8364 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 0.3960 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -2.2660 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -1.2738 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.4339 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -1.0690 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -0.6760 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -0.0863 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 3.2517 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -1.0167 -2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -3.6975 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 -0.1526 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 0.1238 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 3.9845 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 4.2339 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -4.7441 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 0.4149 2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.3024 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 1.2197 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -4.5483 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -6.1647 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 0.5250 -4.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 0.1621 4.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 1.3325 2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 1.3662 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7077 2.4332 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 1.2134 -4.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 0.8189 -5.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -1.6381 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -2.7047 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.3489 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -0.0477 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 1.4914 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 1.7795 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.0322 2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 0.1674 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -2.0343 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -2.1613 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -0.8594 3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -2.1077 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 0.3908 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 -1.1556 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 2.5847 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -2.0939 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -0.8763 -3.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -3.9256 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 0.0494 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -2.5216 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 -0.7197 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 4.5750 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 3.2833 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 4.6626 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 5.0403 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 4.6950 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 3.7769 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 -0.4928 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -5.3369 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -4.6074 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -3.6026 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -6.2516 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 -6.8081 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -6.5387 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -0.7268 4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 0.0043 4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 1.0289 4.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 0.9013 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 2.3033 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 1.5079 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1203 2.1922 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 0.4576 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1337 1.5659 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 2.3803 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 3.3166 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 2.6049 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 0.9310 -5.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 0.9439 -3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 2.3004 -4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 1.8543 -5.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 0.1620 -5.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 0.7286 -4.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 59 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 19 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 58 1 0 0 0 0 24 30 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3662 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 103 56 17 72 75 34 54 12 49 67 79 99 92 3 36 52 97 57 2 84 77 51 33 102 71 31 28 101 81 21 50 64 59 100 53 16 29 80 44 48 22 63 83 87 41 7 69 96 98 9 88 85 38 74 61 35 58 76 23 91 68 45 18 94 93 6 65 46 78 27 55 70 4 95 39 24 90 62 25 86 37 42 89 66 30 82 60 15 10 40 19 32 47 1 43 73 14 5 26 13 20 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.57 10 0.45 13 0.49 14 0.14 15 -0.06 16 0.45 17 0.14 18 -0.12 19 0.14 2 -0.53 20 0.06 21 0.28 22 -0.29 23 -0.29 24 -0.29 27 -0.28 28 -0.28 29 -0.29 3 -0.57 30 -0.28 31 0.14 32 0.14 33 -0.28 34 0.14 35 0.14 36 0.14 37 0.14 38 0.14 39 0.14 4 -0.57 57 0.15 58 0.15 59 0.45 6 0.18 60 0.15 67 0.15 8 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 20 25 26 hydrophobe 3 27 31 32 hydrophobe 3 28 34 35 hydrophobe 3 30 36 37 hydrophobe 3 33 38 39 hydrophobe 6 5 6 7 8 9 10 rings 6 6 8 10 13 15 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00000E4E00000008 > <PUBCHEM_MMFF94_ENERGY> 116.7201 > <PUBCHEM_FEATURE_SELFOVERLAP> 57.106 > <PUBCHEM_SHAPE_FINGERPRINT> 10010297 198 18127693721143443527 11115154 58 16483006025141252703 11445158 3 18042701661247966836 11578080 2 16444179816705872448 12058002 1 16738385016214927480 12156800 1 16825073580140823485 12608794 3 18341888658370900440 13757389 114 18125182656103669354 13911987 19 18335690689786681726 14713325 29 16081356462559219556 14790565 3 18269007525623040368 15361156 5 17416425332305959228 15815584 197 17839786713375133075 16114785 44 18271800242102767592 17909252 39 17549772830362480391 18603816 31 16630262338002718908 22121540 332 17984716527487395833 229495 10 18056195765444070642 23419403 2 17899422978462227727 5080951 261 18121201333443310114 59444896 2 17417519204113719807 > <PUBCHEM_SHAPE_MULTIPOLES> 779.12 9.4 5.57 4.58 11.94 6.99 5.5 -6.56 -3.08 3.1 0.93 -9.21 -1.45 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1602.958 > <PUBCHEM_SHAPE_VOLUME> 446.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002332 (Hyperforin)