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Showing structure for FDB015496 (Coniferyl alcohol)
1549094 -OEChem-10171921453D 25 25 0 0 0 0 0 0 0999 V2000 -1.8630 1.6703 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -0.3433 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 1.7712 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.9940 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 0.2392 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 0.4617 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 -2.0045 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -0.5490 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -1.7820 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.2267 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 -0.5269 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 0.6137 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 2.6703 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 1.0324 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.9708 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -2.5778 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.0641 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -0.8150 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 0.3823 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 0.8513 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 2.3376 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 2.9112 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 3.5719 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -1.1506 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 2.0172 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 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 M END > <PUBCHEM_COMPOUND_CID> 1549094 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 1 7 10 5 8 11 6 4 3 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 10 -0.18 11 -0.29 12 0.42 13 0.28 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.53 24 0.45 25 0.4 3 -0.68 4 0.03 5 -0.15 6 0.08 7 -0.15 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 donor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0017A32600000002 > <PUBCHEM_MMFF94_ENERGY> 43.4026 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18200861895098144229 12162725 195 18335137562180671386 15775835 57 18336558131198704076 16945 1 18342449352933584955 17134986 127 18050854320808399700 20653085 51 18266473026555695050 21524375 3 18264211300840246305 22959321 54 18335138721711116956 23419403 2 16378062119525427035 23552423 10 18195808466300225843 23557571 272 17984151623665947094 23559900 14 17702378456704758266 25610 137 18335145340319036755 2748010 2 17912081642789525287 353137 74 18409445929218576664 526903 126 18050290563733559368 537710 114 18338236071857587637 53812653 8 18411982455441763883 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 5 2.43 0.82 2.5 1.05 0 1.69 -0.79 -0.8 -0.28 0.1 0.02 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 513.498 > <PUBCHEM_SHAPE_VOLUME> 144.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015496 (Coniferyl alcohol)