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Showing structure for FDB012091 (Anacardic acid)
11824131 -OEChem-09042105443D 57 57 0 0 0 0 0 0 0999 V2000 6.7324 0.4648 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 2.3259 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 2.2790 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.8784 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 0.7191 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 1.5236 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.1051 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 1.7129 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.0229 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 2.3324 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -0.5947 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 0.2324 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7436 2.5377 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 -1.9782 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 -0.3241 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6617 1.5975 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 -2.5347 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 -1.7076 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 0.2243 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.6801 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 -0.8391 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 -1.9427 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 -1.7619 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -3.3560 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -3.5512 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 1.4959 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -0.1033 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 0.0864 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 1.6997 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 2.4959 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 0.8935 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.8869 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 0.7103 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 0.7522 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 2.3612 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 0.9431 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -0.6748 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 3.3170 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 1.7495 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 3.5043 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -2.6350 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4679 1.8395 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 -3.6120 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 -2.1552 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5994 0.0857 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8867 0.0952 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3665 -0.8614 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -1.2251 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -1.7643 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -2.4550 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -4.0963 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 -3.5515 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -0.0986 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -3.3934 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -4.5686 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -2.8521 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 3.2985 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 20 1 0 0 0 0 2 57 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11824131 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 62 27 69 21 52 35 36 44 83 47 37 85 57 9 96 106 126 78 82 95 115 19 108 40 34 122 18 116 119 128 70 88 127 7 22 64 79 105 29 118 120 87 114 39 30 48 51 76 94 23 5 28 111 42 110 20 50 6 61 1 33 97 86 73 32 58 93 8 13 123 26 2 49 10 91 68 59 121 80 67 63 101 109 117 107 38 125 98 89 41 65 12 54 16 31 90 112 71 45 46 129 77 92 72 24 53 3 14 81 104 100 113 74 15 130 25 99 102 84 124 66 55 60 43 56 17 11 75 103 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.53 10 0.14 11 -0.14 12 0.09 13 -0.29 14 -0.15 15 0.08 16 -0.29 17 -0.15 18 -0.15 19 0.28 2 -0.65 20 0.63 21 -0.29 22 0.14 23 -0.29 3 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 50 0.15 53 0.45 57 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 3 2 3 20 anion 6 11 12 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 13 > <PUBCHEM_CONFORMER_ID> 00B46C0300000004 > <PUBCHEM_MMFF94_ENERGY> 37.4836 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 11524674 6 16486965186235075957 117089 54 18046912860478414867 12821665 9 18191025801605327469 14251740 79 18271803502678543403 14251757 5 18410289251175687195 14461889 52 18200580506263535776 14931854 50 18337370705506028655 15183329 4 18410570678617892755 15250474 111 18334847290774082578 15352257 5 18131350787128070239 15799311 1 18341625788833553023 19958102 18 18261383430549807607 23559900 14 18271515499125222089 3004659 81 18411979127058205664 395649 100 18261394490053827306 4073 2 18334859467269265978 6437827 68 18413387631576543607 77296 10 18409169947827323901 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 22.23 3.78 1.1 1.14 2.16 0 0.15 -7.19 3.78 0.5 -0.08 0.2 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 985.744 > <PUBCHEM_SHAPE_VOLUME> 293.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012091 (Anacardic acid)