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Showing structure for FDB002798 (Apigenin)
5280443 -OEChem-09032120193D 30 32 0 0 0 0 0 0 0999 V2000 -0.0681 0.7800 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -1.8702 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -2.9343 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 2.8645 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2534 0.6490 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -0.6003 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 0.6394 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -0.3621 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -0.0973 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -1.8145 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -1.6099 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.6835 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 1.8062 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 1.7275 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 0.4853 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.0335 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 1.0909 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -0.7831 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 1.3414 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 0.4043 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -2.5001 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 2.7750 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 0.4227 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -1.9600 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 1.8350 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 -1.5187 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 2.2675 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -2.6081 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 2.6256 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -0.1037 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280443 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.16 10 0.47 11 -0.14 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.08 8 0.05 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 10 11 rings 6 6 7 12 13 14 15 rings 6 9 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 57 > <PUBCHEM_CONFORMER_ID> 005092BB00000001 > <PUBCHEM_MMFF94_ENERGY> 60.7436 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.625 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18335983090743610973 10319926 262 18339344337187947850 10411042 1 17833271196427205891 10493431 412 18339369544277550625 10498660 4 18336260146151624709 10608611 8 18342173405853837512 10646746 165 18410292501880224548 11315181 36 17967532415338923724 12107183 9 17973996255225508682 12173636 292 18409726227717107541 12236239 1 17458341966376888130 12390115 104 18270696268119625369 12403259 415 18202279234227041088 12500047 106 18411979165633848254 13073987 5 18334573538601782738 13140716 1 17974859676764465403 13544592 145 18269848531875060550 14508225 48 18124582335750861655 14790565 3 17908712730609502257 15042514 8 18192436496683379403 15196674 1 18411138009184468990 15375358 24 18272089392275024390 17844677 252 18338524131077601056 18186145 218 18201727210401115800 200 152 17060622204808618226 20510252 161 18342459253144016673 20645477 56 18410013234284757832 20645477 70 17203058396143606462 21033648 29 18271516554985427096 21065198 57 18411699920035301594 21236236 1 18412826893710328947 21267235 1 18337116777299593123 21279426 13 18269277859449011198 21421861 104 17750502976618702298 23402539 116 18412538829647092654 23402655 69 18131067100338114972 23557571 272 18342746247148492668 23559900 14 18271807861775124550 245318 6 16448986100328701468 283562 15 18410291424461079675 2916195 48 18342730849902058064 3004659 81 18335425613612532158 335352 9 18267022748231475478 350125 39 18410298038462750009 3545911 37 18342460348455732712 4028521 119 18341892965631935697 4214541 1 18411419514231212472 474 4 16879077545412114420 495365 180 17346021334593014002 5104073 3 18410011005465809410 542803 24 17530686524359763644 559249 180 18337386046670377618 633830 44 18199743644401676445 69090 78 18272086119177836790 77779 3 18412263930592437412 9709674 26 18342463655380539086 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 10.96 2.41 0.66 9.09 0.24 0 -3.75 0.48 -2.84 -0.06 0.21 -0.01 0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 856.39 > <PUBCHEM_SHAPE_VOLUME> 201.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002798 (Apigenin)