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Showing structure for FDB014298 ((R)-p-Menth-4(8)-en-3-one)
6988 -OEChem-10181901403D 27 27 0 1 0 0 0 0 0999 V2000 0.6231 -2.1083 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 0.0997 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4979 1.4128 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.1032 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.4509 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 0.2537 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.0746 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.0927 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 0.3051 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 1.5959 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.9248 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 0.0228 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 1.5290 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 2.2643 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -2.0267 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -1.1483 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 2.3962 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 1.4804 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.9295 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 -0.8340 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 0.1766 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 2.0247 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 1.4191 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 2.3396 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -1.4827 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -0.6429 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -1.5738 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6988 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.14 11 0.14 4 0.06 5 0.14 6 -0.12 7 0.49 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 9 10 11 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00001B4C00000001 > <PUBCHEM_MMFF94_ENERGY> 21.3103 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408605872539229545 12251169 10 18408597050665815418 14325111 11 18410855477440114169 15775835 57 18271246118005763568 161256 15 18267875973132715999 16945 1 18340767031323059359 193761 8 17834114139249832869 19973954 147 18196373615339699489 20201158 50 18336827494399100107 20871998 184 18055641873587550647 21040471 1 18339924934507742964 23235685 24 18410571812161938341 23402655 69 18195229054834308061 23463225 33 18335137574849204464 23552423 10 18186801426264593286 241688 4 17617384982661377131 2748010 2 18337675312005184526 369184 2 18261386762958846481 5084963 1 18202278070185038200 528886 8 18339920514854565585 53812653 166 18198903793511682656 7364860 26 18341895195400281900 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.57 1.84 0.71 1.07 0.18 0 -0.6 0.96 -0.61 -0.15 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 439.438 > <PUBCHEM_SHAPE_VOLUME> 131.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014298 ((R)-p-Menth-4(8)-en-3-one)