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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB017127 ((±)-3',4'-Methylenedioxy-5,7-dimethylepicatechin)
71307295 -OEChem-09042108493D 42 45 0 1 0 0 0 0 0999 V2000 0.1600 0.5550 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -1.2816 1.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.9080 0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 1.6312 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0607 0.2961 -0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 2.7563 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -0.6905 -0.5102 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0987 -1.7493 0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3945 -2.0286 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 -0.7517 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -0.4504 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 0.4456 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.7579 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 0.5406 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -1.2295 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 1.6245 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 0.7206 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 0.4175 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 1.6087 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -0.0418 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 -1.0266 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 1.3568 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -2.7052 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 2.6684 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -1.0357 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -2.6781 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -2.6615 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -2.5593 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 1.1501 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -2.0014 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 2.5551 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -1.9859 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 0.3412 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9145 -1.6256 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3901 2.2692 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 1.0783 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -3.6304 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -2.1780 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -2.9609 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 3.6725 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 2.0169 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 2.3733 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 32 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71307295 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 17 21 19 5 12 8 15 18 14 10 3 20 9 11 7 2 4 16 13 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 -0.14 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 0.56 23 0.28 24 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.36 5 -0.36 6 -0.36 7 0.42 8 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 17 20 22 rings 6 1 7 8 9 10 12 rings 6 10 12 13 16 18 19 rings 6 11 14 15 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0440101F00000001 > <PUBCHEM_MMFF94_ENERGY> 89.037 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.012 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17976537214129738546 10554248 39 18130499726679305341 10595046 47 18271522100004152399 10906281 52 18187932845763853316 11045977 3 17894641335573575915 11796584 16 16845289428114669310 12107183 9 17982737367917536721 12236239 1 18342736304594575447 12403259 415 17676480618882149671 12596602 18 18408044014066547675 12616971 3 18340763767490903311 12788726 201 17417823815567817897 13073987 5 18411982502860529407 13140716 1 18186800305510751258 13167823 11 18342734118029324279 13533116 47 18342736308346210802 13540713 4 18116735069724271402 13631057 29 18122056770495827167 13785724 45 17837777725148295998 14341114 176 18334301950713289409 14739800 52 17774706671746041072 14790565 3 18411702080029551981 15081414 286 18187081776050128516 15196674 1 18410292531908254239 15238133 3 17203047379130278025 15250474 111 18130209549635135887 15475509 35 16009297718240158136 15475509 8 17984157967506885606 1577012 14 18273496771807148189 15788980 27 18060417993527665271 15840311 113 18336834091970462261 17818456 19 17773880792104384312 17844677 252 18338239258623198453 18186145 218 17967809440228667678 18335252 98 18264210386835729587 20511986 3 18200578276569191108 20554085 129 17916574488726116216 20612939 158 18409727348323782902 20739085 24 18114471075891485492 21033648 144 18187919612199449087 21033648 29 16805593755569044951 21033650 10 15338856234900358587 21065198 48 18342736342922201231 21120745 212 16092592097475594314 21267235 1 18339929203526361295 21503847 285 18335702702240327138 22079108 93 18040439910516938907 22182313 1 17459169846919033956 23402655 69 18343300413672241124 23557571 272 14045746993367622026 23559900 14 17131560414173282582 23569943 247 17834396722292488962 25147074 1 18267286781351420942 268830 7 18335692840984833495 3004659 81 17917714557060024886 335352 9 18408324402701362454 34797466 226 15697713830414000921 350125 39 18336547106186642332 4073 2 18187368786870190930 474 4 18334012830373168357 5104073 3 18187082883792650555 543358 83 18412545422996846220 543368 44 18271241733366673037 6034566 193 17462865494352495076 633830 44 18335698338627836071 8272917 22 18412546509708221758 90127 26 17822286847494521141 9981440 41 17548402065559223105 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 13.7 2.64 1.01 6.76 0.27 -0.1 6.12 0.47 -4.41 0.03 0.74 -0.26 -1.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 1014.57 > <PUBCHEM_SHAPE_VOLUME> 246.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017127 ((±)-3',4'-Methylenedioxy-5,7-dimethylepicatechin)