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Showing structure for FDB002627 (3,4-Dicaffeoylquinic acid)
5281780 -OEChem-09042103063D 61 63 0 1 0 0 0 0 0999 V2000 -1.5588 1.1546 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 1.7220 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 5.1250 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 4.2208 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 5.8413 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 6.7145 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 0.8653 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 1.7787 -1.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 -5.3373 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 -2.4295 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 -6.5610 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 -3.9598 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 4.9055 0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0653 2.4193 0.2634 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2933 2.6900 -0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0883 3.4862 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 4.0996 -0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2170 5.1720 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 5.9217 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 0.4900 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 1.3608 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -0.7863 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 0.3582 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -1.6318 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.1618 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -2.9233 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -1.1562 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 -3.5306 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -1.3282 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 -3.5383 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -1.9254 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 -4.7528 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 -2.2692 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 -4.7608 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -2.8666 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -5.3679 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8170 -3.0386 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 2.4067 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.5762 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 3.2985 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 3.3658 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 4.2721 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 6.1519 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 5.2071 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 5.9943 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 5.1211 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 6.4975 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -0.9736 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 0.0994 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -1.3789 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.1551 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 -3.0536 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 -0.7294 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -3.1130 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -1.8403 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -5.2315 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -3.4626 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 -4.7707 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4874 -1.8149 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -6.8337 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 -4.3955 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 32 1 0 0 0 0 9 58 1 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 36 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281780 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 66 45 73 55 79 71 7 14 36 29 83 11 39 68 86 54 34 62 35 50 25 46 47 80 4 69 65 56 32 63 17 22 59 81 72 70 27 41 42 43 44 84 57 52 60 28 82 6 16 13 20 58 37 49 19 5 23 77 24 9 48 26 30 2 53 61 3 51 75 8 78 10 64 76 40 85 12 87 15 67 31 33 21 74 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.43 10 -0.53 11 -0.53 12 -0.53 13 0.34 14 0.28 15 0.28 17 0.28 19 0.66 2 -0.43 20 0.71 21 0.71 22 -0.14 23 -0.14 24 -0.18 25 -0.18 26 0.03 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 -0.15 36 0.08 37 0.08 4 -0.68 45 0.4 46 0.4 47 0.5 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 6 -0.57 60 0.45 61 0.45 7 -0.57 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 6 19 anion 6 13 14 15 16 17 18 rings 6 26 28 30 32 34 36 rings 6 27 29 31 33 35 37 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 51 > <PUBCHEM_CONFORMER_ID> 005097F400000001 > <PUBCHEM_MMFF94_ENERGY> 96.9843 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.282 > <PUBCHEM_SHAPE_FINGERPRINT> 10319688 45 18412546496332800155 10622 236 18338800133928652263 10940486 97 18117008689200640044 11135609 149 18124017190826273015 12107183 9 18198644288220872387 13248334 5 17762340618828868185 13835254 42 18410568527166130298 14844126 61 18191032205232598896 14910700 183 17549816033734611688 15264996 163 18333732381767235831 15400415 2 17545882629992081180 15467298 65 17047666925524671407 15803439 3 17246364726966012453 16989713 51 18339652153183669422 20691028 202 9367354712922567210 20721686 124 17184460461301124533 20775438 99 17615680069761680986 21133410 171 17682634628671994050 21133410 58 18123179380220890247 21360442 33 17977946014678845743 22956985 138 18268425905800516008 23523787 8 17175419859943006924 23569914 152 18123999509032342535 24204213 200 17402615143172603841 25019877 29 17684940093890968309 3383291 50 18122906430426655561 3504750 166 18191585242934243986 4017518 198 17616531757638765334 44280117 145 18337958892792906006 45270241 37 17255679124664324199 49967989 163 18267591213218200478 504843 32 18049440348802196204 5223283 242 18265046020310075055 6441014 3 18411418436116131382 6691757 9 18052823537939892608 6700243 42 17914085090730785846 > <PUBCHEM_SHAPE_MULTIPOLES> 691.01 18.02 13.41 1.31 27.91 11.24 0 -44.02 0.73 -21.9 -1.11 0.13 -0.17 -2.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1484.763 > <PUBCHEM_SHAPE_VOLUME> 376.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002627 (3,4-Dicaffeoylquinic acid)