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Showing structure for FDB002351 (Cardanolmonoene)
5315696 -OEChem-09042102553D 56 56 0 0 0 0 0 0 0999 V2000 2.6886 2.1553 -2.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 -2.8071 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -2.1997 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -2.2413 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 -2.8132 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 -2.9275 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -2.1838 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -2.4150 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 2.5504 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 2.1895 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 1.7098 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 2.3794 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4584 -0.7250 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -0.9262 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 0.2525 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 2.0815 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -0.0635 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -0.4122 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 2.2909 2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 1.3133 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 0.9647 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 1.8273 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -2.6326 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -3.8940 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -2.3295 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -1.1213 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -1.1660 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -2.3755 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0803 -3.8894 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -2.7050 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -4.0098 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -2.7712 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -2.3415 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 -2.7032 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -2.6851 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -2.9395 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 2.4675 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 3.6055 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 1.1559 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 2.8168 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 2.0833 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 1.8577 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 3.4111 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 1.7265 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -0.4682 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 -0.0018 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 2.7320 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.0471 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -0.4630 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -1.0740 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.3256 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.0723 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 1.6304 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 1.3651 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 2.8990 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 1.6309 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 56 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 18 21 2 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5315696 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 71 60 11 44 73 30 20 7 66 15 47 69 64 12 58 35 42 8 18 4 25 55 22 62 57 28 36 79 32 14 17 63 61 41 34 67 3 78 48 51 68 29 31 72 13 23 24 40 6 49 77 74 19 76 27 10 52 37 80 56 65 75 2 33 53 26 16 50 9 46 59 38 45 21 43 70 54 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.53 11 0.14 13 -0.29 14 -0.14 15 -0.29 17 -0.15 18 -0.15 20 0.08 21 -0.15 22 -0.15 45 0.15 46 0.15 49 0.15 50 0.15 54 0.15 55 0.15 56 0.45 7 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 19 hydrophobe 3 10 12 16 hydrophobe 3 9 11 15 hydrophobe 6 14 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00511C7000000001 > <PUBCHEM_MMFF94_ENERGY> 16.549 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.384 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18263379125631830702 10708813 3 18190747422829954471 108634 29 18343305842679961622 11112241 14 16700024266760830921 11370993 70 18335414621609410941 12978246 48 18333733532923563655 13402501 40 18199461232979443057 13617811 41 18262224561699570317 14117953 113 16895948039084152087 14251757 17 18271800250612866337 14251764 38 18260550026004291831 14363568 33 17615421685050210729 14932702 115 18341058505268919937 161222 619 17127870681026748792 20715895 44 18263073319644119661 20764821 26 17909250713606165277 21623110 236 18340492167065908417 22749437 52 18410013191466784838 23559900 14 18269551641949695574 338550 245 18333734602259767532 463206 1 18196094347886956752 5047190 48 17044560809307030401 6433294 58 18339923830453578725 > <PUBCHEM_SHAPE_MULTIPOLES> 446.88 10.62 4.54 1.51 2.61 1.3 0.47 -0.79 -1.7 1.76 0.53 -0.68 -1.47 0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 865.279 > <PUBCHEM_SHAPE_VOLUME> 270.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002351 (Cardanolmonoene)