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Showing structure for FDB004883 (trans-2-Methoxycinnamaldehyde)
641298 -OEChem-09042105413D 22 22 0 0 0 0 0 0 0999 V2000 -1.0848 1.9741 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -0.3759 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.2731 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 0.6479 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -1.6241 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 0.2176 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -2.0541 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -1.1333 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 0.1508 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.4316 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 2.7858 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 0.1158 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -2.3735 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 0.9288 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -3.1064 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -1.4684 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.0157 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 -1.2825 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 2.4265 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 2.8005 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 3.8060 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 0.9913 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 641298 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.14 11 0.28 12 0.5 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 22 0.06 3 0.03 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009C91200000001 > <PUBCHEM_MMFF94_ENERGY> 40.3186 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11680986 33 17905885139095142275 13024252 1 15646772288726334495 14614273 12 18116711816238113109 16945 1 18337118894892257623 17846911 113 18412261705630586001 193761 8 17833834867944857367 20510252 161 18341895143169747104 20871998 184 18343304785769925351 21029758 11 18341606079507966181 21524375 3 17552630353414040377 21650355 55 18338510953817042306 2297311 6 18341628031238810126 2306618 200 17968082084879075796 23402539 116 18272926133603719967 23552423 10 17470456600029125079 23559900 14 18412256234522635552 2748010 2 18195239142831017501 3312278 4 18259984894139237138 43471831 8 18188487978154616402 5493415 88 18119250811972452219 7364860 26 17693098873932050345 75552 356 18408042922332587766 81228 2 18338533957551051361 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 5.47 2.31 0.7 7.29 1.47 0.01 -1.57 0.44 -1.7 0.41 -0.03 0.11 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 483.618 > <PUBCHEM_SHAPE_VOLUME> 135.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004883 (trans-2-Methoxycinnamaldehyde)