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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000266 (1,2-Diferuloylgentiobiose)
101758853 -OEChem-10012102013D 87 90 0 1 0 0 0 0 0999 V2000 1.5572 1.2087 -1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 1.6346 -0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 2.6805 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 4.8299 -1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 1.5544 -0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 4.2224 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 4.6485 1.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 3.6150 2.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0779 2.3525 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -0.4250 -0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4169 -0.5739 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 2.3616 1.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -1.3814 -2.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1255 2.1427 1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -8.4541 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6457 0.2775 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -8.7984 1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 2.4765 -1.7168 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0956 3.5835 -0.9788 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4063 3.2985 -0.9656 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6944 1.8700 -0.5033 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4553 3.3533 1.2674 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9579 3.4348 1.5371 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1711 2.8664 -0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6679 2.1512 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2644 1.7585 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3623 2.6782 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 0.8587 -1.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8688 0.4190 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 1.8561 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -1.4522 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 1.4612 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -2.6895 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 1.6561 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -3.8528 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7307 1.2971 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 -5.1493 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7863 1.8931 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9919 0.3614 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -6.2040 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -5.3223 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1030 1.5536 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3086 0.0217 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -7.4317 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -6.5498 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3643 0.6179 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -7.6045 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7728 3.0885 2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -8.1948 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 2.4560 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 3.6819 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 3.4848 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 1.7743 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 2.7000 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3979 4.3091 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 3.6243 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 1.3537 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 2.5120 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 3.6214 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 1.8513 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 0.8062 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 0.4469 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5295 0.1388 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 4.7541 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 4.0602 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 5.2446 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 2.8631 3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 3.0580 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 -1.4181 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3761 1.0340 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -2.5941 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 2.1113 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -3.8837 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5273 2.6155 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2022 -0.1426 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -6.0152 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 -4.5364 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4983 -0.7122 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -6.6728 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6327 -0.3823 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -8.7324 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2051 2.6212 3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2587 3.9579 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7071 3.4556 2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -9.1154 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -7.4190 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -7.9718 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 64 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 65 1 0 0 0 0 7 22 1 0 0 0 0 7 66 1 0 0 0 0 8 23 1 0 0 0 0 8 67 1 0 0 0 0 9 25 1 0 0 0 0 9 68 1 0 0 0 0 10 28 1 0 0 0 0 10 31 1 0 0 0 0 11 29 1 0 0 0 0 11 69 1 0 0 0 0 12 30 2 0 0 0 0 13 31 2 0 0 0 0 14 42 1 0 0 0 0 14 48 1 0 0 0 0 15 44 1 0 0 0 0 15 49 1 0 0 0 0 16 46 1 0 0 0 0 16 80 1 0 0 0 0 17 47 1 0 0 0 0 17 81 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 28 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 38 74 1 0 0 0 0 39 43 2 0 0 0 0 39 75 1 0 0 0 0 40 44 1 0 0 0 0 40 76 1 0 0 0 0 41 45 2 0 0 0 0 41 77 1 0 0 0 0 42 46 2 0 0 0 0 43 46 1 0 0 0 0 43 78 1 0 0 0 0 44 47 2 0 0 0 0 45 47 1 0 0 0 0 45 79 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101758853 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 10 14 1 16 12 13 8 15 9 11 4 7 17 18 6 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 67 1 -0.56 10 -0.43 11 -0.68 12 -0.57 13 -0.57 14 -0.36 15 -0.36 16 -0.53 17 -0.53 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 27 0.28 28 0.56 29 0.28 3 -0.56 30 0.71 31 0.71 32 -0.14 33 -0.14 34 -0.18 35 -0.18 36 0.03 37 0.03 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 0.08 45 -0.15 46 0.08 47 0.08 48 0.28 49 0.28 5 -0.43 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.68 80 0.45 81 0.45 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 16.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 25 1 1 acceptor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 donor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 18 19 20 21 28 rings 6 2 22 23 24 25 26 rings 6 36 38 39 42 43 46 rings 6 37 40 41 44 45 47 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 49 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 16 > <PUBCHEM_CONFORMER_ID> 0610B78500000003 > <PUBCHEM_MMFF94_ENERGY> 158.7962 > <PUBCHEM_FEATURE_SELFOVERLAP> 126.979 > <PUBCHEM_SHAPE_FINGERPRINT> 11135926 11 18410568501475773237 11136131 41 18337951182671962245 11607047 403 18338795615617366563 13008946 335 18412547638804409995 14910700 183 18410012100645675822 18393751 57 18410844448364843024 19301679 30 17617097349688332302 21136928 87 18335702719911885219 4874694 18 18408040724681170533 > <PUBCHEM_SHAPE_MULTIPOLES> 908.62 28.1 14.85 1.72 53.71 55.19 0.54 -42.03 12.27 -19.91 4.83 -0.75 -1.42 1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1924.799 > <PUBCHEM_SHAPE_VOLUME> 500.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000266 (1,2-Diferuloylgentiobiose)