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Showing structure for FDB015502 (Capsanthin)
9873131 -OEChem-09042107443D 99100 0 1 0 0 0 0 0999 V2000 5.5224 -5.7444 0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 -1.2840 1.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5440 -5.1648 -1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 -3.3013 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5987 -2.8726 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2819 -4.8433 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 -3.9025 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -5.2004 0.7984 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7771 -2.8812 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 -2.7815 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1057 -2.9188 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 -1.4789 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 -0.3078 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 0.8322 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2976 -2.0718 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9985 -3.5572 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8234 -3.7892 -1.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5683 2.0104 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3721 -1.1145 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6570 -2.9594 -1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6144 -1.5353 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7728 -1.7674 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1128 -1.9329 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 1.9460 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3866 0.2722 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6465 -0.6838 -1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 3.1414 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2845 1.0369 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 3.4388 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2093 2.4390 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 4.6136 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4971 3.0992 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0034 3.0472 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 4.9633 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 2.4801 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 6.3745 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 4.0698 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 3.1861 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 4.2596 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 2.7094 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 3.5715 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 3.3222 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 1.2796 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 -5.3331 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 -5.1786 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 -3.6003 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 -4.0593 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5016 -5.9554 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 -1.7965 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -3.3319 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -3.1929 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -1.6942 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2036 -3.0856 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8838 -3.1939 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5029 -3.9351 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7075 -2.2782 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3053 -2.5970 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 -5.9320 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7301 -0.4287 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 0.8901 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7907 -4.2136 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0846 -3.8880 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7452 -3.5405 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7126 -2.9639 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7062 -3.4493 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4438 -2.5090 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0881 -0.7877 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9465 -1.7748 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4219 -0.9461 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0653 -2.0801 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7148 -2.6749 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1008 1.1354 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2919 2.8707 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6930 1.7864 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3584 0.6860 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 -0.7442 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9600 0.3583 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5764 -1.0434 -2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 3.9541 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4313 -5.2763 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 0.5304 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 2.6753 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 5.3929 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2195 3.1164 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3263 4.1383 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9390 2.5807 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 4.0882 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 1.4558 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 7.0886 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 6.6198 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 6.5487 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 3.0762 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 4.2219 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 5.2378 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 4.5842 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 2.3428 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 1.1163 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 0.5912 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 0.9824 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 58 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 80 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 59 1 0 0 0 0 14 18 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 20 1 0 0 0 0 17 63 1 0 0 0 0 18 24 1 0 0 0 0 18 27 2 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 26 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 28 2 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 29 1 0 0 0 0 27 79 1 0 0 0 0 28 30 1 0 0 0 0 28 81 1 0 0 0 0 29 31 2 0 0 0 0 29 82 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 38 40 1 0 0 0 0 38 93 1 0 0 0 0 39 42 2 0 0 0 0 39 94 1 0 0 0 0 40 41 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9873131 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 9 138 65 15 154 127 115 88 7 62 125 90 23 158 79 19 129 108 43 5 86 24 63 44 168 146 14 128 126 74 57 32 13 75 54 99 96 144 101 153 174 21 97 66 42 31 58 91 121 162 87 8 112 71 34 85 26 64 114 167 40 142 169 105 117 155 143 120 55 81 104 95 164 110 107 30 80 137 22 118 16 147 49 52 100 130 139 70 18 61 39 119 67 50 46 152 102 38 176 72 156 98 53 106 159 140 59 133 68 109 145 84 25 83 161 157 73 136 113 37 134 20 51 76 160 165 94 123 69 11 141 175 166 93 78 135 47 35 17 111 3 148 41 36 2 151 150 29 131 92 170 173 45 132 6 82 77 163 28 149 103 27 56 116 48 60 172 171 122 12 89 10 4 124 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 -0.68 12 0.49 13 -0.14 14 -0.15 15 0.14 17 0.28 18 -0.14 19 -0.14 2 -0.57 20 0.14 21 -0.28 24 0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 0.14 33 -0.15 34 -0.14 35 -0.15 36 0.14 37 -0.15 38 -0.15 39 -0.15 40 -0.14 41 -0.15 42 -0.15 43 0.14 5 0.06 58 0.4 59 0.15 60 0.15 75 0.15 79 0.15 8 0.28 80 0.4 81 0.15 82 0.15 83 0.15 87 0.15 88 0.15 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 36 hydrophobe 1 43 hydrophobe 3 15 22 23 hydrophobe 3 4 9 10 hydrophobe 5 4 5 6 7 8 rings 6 15 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 9 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0096A6EB00000001 > <PUBCHEM_MMFF94_ENERGY> 134.5629 > <PUBCHEM_FEATURE_SELFOVERLAP> 65.974 > <PUBCHEM_SHAPE_FINGERPRINT> 19841028 212 18339366258385268384 2026 5 18409168839979163769 21675837 1 18408882927794814891 21895431 317 18410857694044392977 > <PUBCHEM_SHAPE_MULTIPOLES> 867.31 47.54 10.88 1.49 47.26 0.01 0.01 -52.95 -1.87 -15.35 0.25 0.69 -1.53 -6.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1767.221 > <PUBCHEM_SHAPE_VOLUME> 505.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015502 (Capsanthin)