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Showing structure for FDB000819 (2,4,5-Trimethoxybenzaldehyde)
20525 -OEChem-09042102163D 26 26 0 0 0 0 0 0 0999 V2000 2.4764 -1.0442 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 1.7119 0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -1.5688 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 2.4571 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -0.4852 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 0.8979 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 0.6352 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -0.7480 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -1.3081 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 1.4581 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 1.2402 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -2.4654 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 2.1883 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -2.9690 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -2.3776 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 2.5383 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 0.5620 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -2.8275 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -2.9554 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -2.7335 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 2.7922 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 1.3525 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 2.8159 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -3.4659 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 -3.3536 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -3.2255 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20525 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 8 7 4 6 1 3 10 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.42 12 0.28 13 0.28 14 0.28 15 0.15 16 0.15 17 0.06 2 -0.36 3 -0.36 4 -0.57 5 0.08 6 0.08 7 0.09 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000502D00000009 > <PUBCHEM_MMFF94_ENERGY> 66.2258 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.378 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 5 18410857663520283638 10967382 1 17762898771023991691 11206711 2 18123188167248294981 11680986 33 18341044130071032362 12423570 1 16032111162222730680 13380535 21 18339371841309359953 14614273 12 18117263959895627053 14648413 74 18409169878959588898 14993402 34 18050567343909634124 15219459 52 18338798888329548996 16945 1 18410853273989821210 193761 8 18411135857068250099 20510252 161 17910678988006660304 20511035 2 18129929118487659182 20645476 183 17972062273895637254 20671657 1 18336836294708338716 20711985 365 18411414012362541887 21029758 27 17901965044960409916 21501502 16 18410572911409640135 2334 1 18339078293116042851 23402539 116 17622159487741534492 23419403 2 14000074100477218882 23552423 10 18335700563541928826 23558518 356 18334289890033997115 23559900 14 18127128577332944982 2748010 2 18411417323475969295 3060560 45 17905874895529582917 3071541 158 18046068159841395236 43471831 8 18192425501455669234 53812653 11 18122623851378865085 53812653 8 17976258255412486816 57177213 63 18190746538377953564 589210 1 18410572907167621750 68250623 7 18410295830237415714 7364860 26 18413670201848730712 74978 22 18410855417241870406 > <PUBCHEM_SHAPE_MULTIPOLES> 264.64 4.32 3.39 0.67 0.37 1 0.05 -0.67 0.38 -0.36 0.25 0.16 -0.09 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 547.66 > <PUBCHEM_SHAPE_VOLUME> 152.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000819 (2,4,5-Trimethoxybenzaldehyde)