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Showing structure for FDB010075 (2-Phenylpropionaldehyde dimethyl acetal)
62336 -OEChem-09042104383D 29 29 0 1 0 0 0 0 0999 V2000 1.4639 1.2824 0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -0.3205 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.9090 -0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5861 0.2061 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -0.3990 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 -2.1284 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 0.5553 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 -0.9084 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 1.0221 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -0.4416 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 0.5237 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 2.3700 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -0.8528 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -1.2413 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.5888 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -1.8616 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -2.9191 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -2.5555 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 0.9473 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -1.6620 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 1.7689 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 -0.8304 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 0.8858 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 2.0783 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 3.1703 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 2.7516 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -1.8432 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.1856 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 -0.9769 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62336 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 7 10 2 8 9 3 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.56 10 -0.15 11 -0.15 12 0.28 13 0.28 19 0.15 2 -0.56 20 0.15 21 0.15 22 0.15 23 0.15 3 0.14 4 0.56 5 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 6 hydrophobe 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000F38000000001 > <PUBCHEM_MMFF94_ENERGY> 42.0839 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.334 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18342458140441804646 10130415 120 18188484667039935194 10219947 1 18200870682622597062 10465860 250 18115577146361304490 10608611 8 18334292063408800501 10857977 72 17603875537195084577 12251169 10 18408040731883598594 124424 183 18114454557357353522 12932764 1 18334299802691746534 13380535 21 18123478430044337780 13922767 16 18413383224718370064 15219456 202 18334294300912532457 15653759 3 17894631452384238080 15775835 57 18268996551654193452 16945 1 18271530809934038935 17804303 29 18041283179547044962 18175812 5 18260832622215373511 18186145 218 18060425737189922804 19049666 15 18045782282417269237 20201158 50 18337954489390727887 20511035 2 18261959660161910190 20645464 45 18187931634250513051 20671657 1 18267026252935656532 21028194 46 18408041818642056701 21501502 16 18268707392859735895 21524375 3 17837491122022305528 21639500 275 18201147828013752125 23402539 116 18114170918339611679 2748010 2 18337109080681132732 3248919 1 17346886666870113143 3286 77 18408881845520324877 369184 2 18187081771770387155 5084963 1 17967820456750852821 53812653 166 18041842796806090241 57812782 119 18260825990564361299 77492 1 16702020850964334295 81228 2 16901033288857949006 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 5.47 1.87 1.06 0.27 0.44 0 0.81 -1.05 -1.29 0.14 0.25 -0.18 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 514.474 > <PUBCHEM_SHAPE_VOLUME> 150.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010075 (2-Phenylpropionaldehyde dimethyl acetal)