Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB111778 (Arginyltyrosine)
7021456 -OEChem-12242200513D 47 47 0 1 0 0 0 0 0999 V2000 -0.1061 -0.1373 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 3.3233 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 4.2842 -0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -3.2955 -0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 0.8713 0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -2.3580 0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -0.6326 0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3166 -1.5936 0.7598 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 -0.0920 -0.9502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.0448 0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3406 -1.0726 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 1.8765 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0076 0.3058 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 1.7732 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -0.0673 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.4215 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 0.2943 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 3.2742 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 0.1870 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -0.5932 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -1.0620 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 -1.8422 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 -2.0766 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 -0.7437 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -0.7995 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -1.4028 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -1.8084 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 1.7401 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 1.0451 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 0.6369 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 2.5513 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 1.9839 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 0.8890 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 -0.0018 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 1.3113 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -3.0647 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -2.3617 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 0.9692 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -0.4241 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 -1.2389 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 -2.6244 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 4.2424 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 -3.8750 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 -2.1446 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 -1.6941 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.5730 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1793 -0.2586 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7021456 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 71 36 131 12 135 70 47 66 141 93 76 13 14 150 86 90 79 105 3 89 107 35 43 34 78 8 10 98 57 62 125 69 31 92 96 75 27 94 128 28 83 119 95 52 46 41 59 159 124 108 51 109 33 113 106 64 38 126 37 116 29 158 11 40 68 136 26 24 7 32 99 104 102 138 91 111 56 121 73 129 120 123 156 44 54 48 103 146 151 139 101 55 65 155 85 133 22 80 153 67 5 115 74 19 30 100 127 2 134 39 154 112 20 142 42 58 132 15 16 87 117 145 144 25 130 21 118 45 4 60 6 77 49 137 110 122 17 23 18 152 97 84 81 140 9 63 157 82 53 72 88 143 61 50 148 149 147 114 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.57 10 0.33 12 0.36 14 0.14 15 0.57 16 -0.14 17 0.25 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.55 3 -0.57 33 0.37 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.5 43 0.45 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 2 3 18 anion 4 7 8 9 24 cation 6 16 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 8 > <PUBCHEM_CONFORMER_ID> 006B239000000001 > <PUBCHEM_MMFF94_ENERGY> 49.1426 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.014 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18338799039291642923 11101153 10 18336835281492053108 11315181 36 18261112984531894839 12166972 35 17822575018040098118 12596602 18 17967814938683313232 12788726 201 18262230032458406426 13782708 43 17917714591636183990 13862211 1 18410856590095334066 14787075 74 18261678176426505060 16087824 20 18266177241877608437 17349148 13 17894643551533951214 18927931 339 18410583863697752807 20621476 66 8718836400413284135 20721686 56 18337673143901801256 21315759 40 17822291237758283754 2303208 19 17489032565966265926 23402539 116 18411981355824569686 23559900 14 18335975419847442553 392239 28 18411993454853061352 4015057 19 14563111263467926990 4280585 95 18410287034423877457 474229 33 18412544310331869398 57527452 28 16199569369684977957 6669772 16 17474960195119870805 9996256 80 18411981326530289070 > <PUBCHEM_SHAPE_MULTIPOLES> 445.53 15.11 3.61 1 29.14 3.46 -0.08 -11.26 -0.93 -4.17 0.32 -0.44 -0.12 -0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 903.942 > <PUBCHEM_SHAPE_VOLUME> 256.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB111778 (Arginyltyrosine)
