Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
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 BMDB0063775 (Arginylhistidine)
69256407 -OEChem-12242200453D 43 43 0 1 0 0 0 0 0999 V2000 -1.9587 1.6916 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 0.5439 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 -1.4220 -0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 0.4853 0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 3.1346 1.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -2.2768 -0.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 0.7158 -0.6798 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -2.4632 0.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -0.2316 -1.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 0.1990 0.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 2.7109 0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3779 2.2398 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -0.6976 -0.2989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3577 1.7121 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.9533 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 1.5998 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 1.2233 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -2.1627 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -0.5754 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -2.2808 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -2.4559 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 0.2632 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 3.5443 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 3.0798 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 1.4580 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 -0.7744 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 2.5036 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 0.8865 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -1.8897 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -2.8426 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.5343 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 0.4319 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 2.0575 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 3.5377 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 3.8797 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -2.2378 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -2.2427 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -2.5718 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 0.5790 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 -0.2519 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 -0.5905 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 0.5216 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -0.1787 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 39 1 0 0 0 0 3 19 2 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 22 2 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 22 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69256407 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 21 39 7 215 45 179 53 70 99 180 213 189 56 73 167 163 106 115 187 143 169 127 196 201 83 203 119 195 208 48 86 188 148 67 96 19 128 24 32 98 147 22 181 194 100 50 62 218 209 166 141 42 186 144 43 36 74 216 120 89 151 101 164 107 94 134 71 51 88 30 81 214 146 58 132 110 29 157 84 193 9 139 97 162 44 192 14 4 158 204 176 156 159 104 160 64 114 47 125 197 200 130 63 172 190 168 140 178 118 177 8 207 136 65 185 205 92 26 149 17 129 76 182 85 206 35 82 18 103 95 13 28 40 217 135 57 46 138 152 183 91 142 124 173 212 54 93 219 79 133 165 55 202 25 170 210 174 153 191 102 33 87 116 113 80 155 12 184 112 27 137 16 145 122 77 59 154 66 52 41 109 161 75 15 90 121 3 211 49 31 108 34 5 171 38 6 220 37 131 199 61 123 105 20 198 221 68 69 150 72 60 111 78 175 23 1 10 11 117 126 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 10 -0.85 11 0.33 13 0.36 15 0.18 16 0.57 17 0.25 18 -0.33 19 0.66 2 -0.65 20 0.08 21 0.04 22 0.55 3 -0.57 31 0.37 34 0.36 35 0.36 36 0.27 37 0.15 38 0.15 39 0.5 4 -0.73 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.99 6 0.03 7 -0.7 8 -0.57 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 9 donor 3 2 3 19 anion 3 6 8 21 cation 4 7 9 10 22 cation 5 6 8 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0420C4D700000002 > <PUBCHEM_MMFF94_ENERGY> 31.7982 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.092 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 17894914036290647042 11458722 379 18409451405433708886 11578080 2 17242723191830950207 11646440 116 18270691977299305155 12011746 2 18335416898063384311 12788726 201 18269853037269763096 13140716 1 18193841663362171449 13402501 40 18341334487182431854 13941206 138 17894921702755069034 14178342 30 18268707208704163288 14251740 79 18410019819018177328 14251751 93 18334569127717465476 14251757 17 18130239138371225718 14251757 5 18118703230018489278 14787075 74 18334010596885023667 14790565 3 17620760483950376601 14931854 50 18408605842590607734 15209289 33 18342459265681115788 16752209 62 18408888438801630464 19591789 44 18266175226534860251 20832881 197 18271528723186782977 20905425 154 18340765931779796174 21857420 4 15473046376209853350 23559900 14 18268430321058486144 23566358 2 18266739086662620110 3524813 1 18334569178787652894 59755656 215 18411984628558014055 6138700 20 18411138047707435854 > <PUBCHEM_SHAPE_MULTIPOLES> 400.27 8.79 3.67 1.14 7.21 0.21 -0.04 -0.33 -1.77 -1.08 0.8 0.21 0.09 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 805.978 > <PUBCHEM_SHAPE_VOLUME> 232.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063775 (Arginylhistidine)
