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Showing structure for FDB011894 (L-Agaritine)
17688 -OEChem-09292109403D 36 36 0 1 0 0 0 0 0999 V2000 -0.9227 1.4201 -1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 -2.4161 -0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 -1.5935 1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -1.8848 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 0.8634 0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 1.4053 0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 1.9020 0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 0.4385 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 -0.0803 -0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4234 0.6543 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 1.1973 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 -1.4170 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 1.0435 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.6733 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -0.3446 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 1.5640 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -1.1999 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 0.7086 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5877 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -0.2719 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 1.3799 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 -0.2097 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 1.3721 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -0.2874 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 0.5547 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4732 1.7730 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2356 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 2.9038 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -0.7969 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 2.6391 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -2.2749 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 1.1311 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 -1.1279 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -2.5244 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 -3.2711 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -2.4802 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 12 2 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17688 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 110 61 114 87 101 122 141 68 58 75 19 59 113 73 111 57 36 153 146 70 35 91 84 26 134 137 48 76 109 145 107 69 33 138 100 154 34 115 148 38 49 67 72 106 77 8 21 119 80 46 63 139 64 152 104 155 81 108 54 125 116 32 118 124 28 14 74 53 129 93 18 151 88 22 150 39 78 85 44 23 55 10 136 140 13 41 121 7 9 132 123 133 92 20 60 47 62 40 86 127 51 2 103 66 1 31 52 98 130 24 144 45 99 90 15 29 112 142 143 126 117 128 56 105 102 65 43 131 71 97 135 79 5 42 37 12 94 17 30 6 27 120 89 82 149 95 11 16 25 147 3 50 96 83 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.06 11 0.57 12 0.66 13 0.1 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.42 2 -0.65 25 0.36 26 0.36 27 0.37 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.5 36 0.4 4 -0.68 5 -0.99 6 -0.41 7 -0.52 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 3 2 3 12 anion 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000451800000004 > <PUBCHEM_MMFF94_ENERGY> 42.7976 > <PUBCHEM_FEATURE_SELFOVERLAP> 57.457 > <PUBCHEM_SHAPE_FINGERPRINT> 11089746 13 8935008066325895544 11128504 68 16008753510885562796 12596602 18 16630519682872341867 13103583 49 17632025233947519419 13167823 11 18410289237699876305 13402501 40 18407761438866793027 13955234 65 18200024187882661264 14123256 34 18341341019791149118 14178000 29 18113616828392389517 14251732 14 16371016234271489579 14251751 18 18334295357463866582 14341114 176 18412829092380513977 14350574 20 18409730626159263660 14455015 7 18411982459557285696 14576447 43 18262798463644658746 15188451 53 15482087480416034645 15196674 1 18411133671019567219 15537594 2 18201437038416246566 15880784 105 18343302599889813691 17844677 252 18412547626036208785 17870717 6 17676483948088490991 193927 3 18201442441669740340 19784866 240 18341336604401088988 20157964 124 8718833093330514929 20281475 54 18410571825152640685 20374829 77 18114174229289852833 20621476 21 17968108563785310411 20621476 51 17558254677971735119 20645477 70 18409164416236117352 21267235 1 18342179925925312190 21713013 43 18187075123034666148 22950370 63 18411419531173951741 23402539 116 16805313388356545893 23559900 14 18338788013958185089 239999 70 18410009940778006418 26918003 58 18273210889856297209 2767999 5 8070021164699891158 2871803 45 18113611283589070962 3004659 81 18261108560979181112 314194 84 18131060558970885492 3268164 11 16081355337678539685 351380 3 18342732992705486766 4214541 1 18410289182082053441 465052 167 18273216425615266549 5104073 3 18201712904498322680 59682541 35 18200859731437006130 > <PUBCHEM_SHAPE_MULTIPOLES> 352.59 14.62 2.18 0.97 1.94 0.61 -0.14 8.42 0.06 -0.19 -0.06 0.46 0.07 0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 718.419 > <PUBCHEM_SHAPE_VOLUME> 202.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011894 (L-Agaritine)