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Showing structure for FDB000812 (p-Mentha-1,3,5,8-tetraene)
62385 -OEChem-09042102163D 22 22 0 0 0 0 0 0 0999 V2000 -0.6818 -0.0257 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.0128 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.2054 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.1734 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -0.0458 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -1.1862 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 1.1925 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.0332 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 1.1854 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -1.1343 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -2.1554 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 2.1094 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -2.1104 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 2.1326 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 0.8169 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -0.9176 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 0.2149 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.5480 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 1.9869 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 0.9741 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -1.1220 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 -2.0445 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62385 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.03 10 -0.3 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.14 21 0.15 22 0.15 3 -0.15 4 -0.15 5 -0.17 6 -0.15 7 -0.15 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 1 2 3 4 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0000F3B100000003 > <PUBCHEM_MMFF94_ENERGY> 29.3889 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17988926673642038966 10857977 72 18410568517689816571 12032990 46 18341622511873739462 12138202 97 18041547058411846919 12897270 3 18412825759200652917 12932764 1 17918269882997745327 14325111 11 18410292527555160676 16945 1 18202283606287125802 17844478 74 18261403294588538875 19026448 5 16805322197719175946 193761 8 17548138831555816486 19973954 147 18408605881187439813 20201158 50 18410854335073687511 21040471 1 18268708479665595396 23235685 24 18412820283386395276 23402655 69 18198046003334500189 23552423 10 18260833687066634391 2748010 2 18268706280457944436 29004967 10 18413393128675447875 3248919 1 16515689952410121283 5084963 1 18341334504029920297 528886 8 18340481188396218225 53812653 166 18341608204973543376 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 4.9 1.45 0.67 0.42 0.01 0 0.09 -0.05 -0.37 -0.01 -0.09 0 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 422.547 > <PUBCHEM_SHAPE_VOLUME> 114 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000812 (p-Mentha-1,3,5,8-tetraene)