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 BMDB0063927 (Histidyllysine)
148224 -OEChem-11112211463D 41 41 0 1 0 0 0 0 0999 V2000 0.9321 -0.4333 -1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 3.1838 -1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 2.4326 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -0.1089 0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -3.0829 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -0.5141 -0.5774 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2084 -0.9454 0.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.0253 1.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 1.1187 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 1.0007 -0.4329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5461 -0.0762 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 0.0994 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -1.8728 0.2738 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 -2.0762 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -0.7447 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 -1.1208 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 2.2474 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -0.8605 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 0.1040 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 0.6239 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 1.2557 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 2.0292 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 0.8795 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -0.2315 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -0.9848 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9469 0.2942 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.9858 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -1.6534 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -0.3911 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -2.3203 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -2.9244 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -1.3048 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -2.0089 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 -3.8713 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 -2.9730 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -1.0071 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 0.1873 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6472 -0.1359 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 -1.7511 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 1.1058 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 3.9987 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 13 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 20 1 0 0 0 0 6 36 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 2 0 0 0 0 19 37 1 0 0 0 0 20 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 148224 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 90 158 153 123 109 131 9 47 108 69 93 28 7 22 43 64 106 34 101 62 149 136 156 117 49 162 17 104 60 130 155 166 103 160 3 169 88 31 11 92 23 51 20 48 135 61 80 121 144 41 4 45 53 86 13 137 100 8 170 120 138 91 98 102 71 172 134 141 44 143 19 66 24 30 76 129 12 81 50 54 154 27 118 116 56 175 2 105 67 35 167 89 133 140 119 15 77 127 68 110 142 125 59 55 96 94 97 151 65 126 113 29 73 115 146 107 139 87 84 99 132 52 111 25 152 18 21 5 173 32 26 95 145 128 37 38 122 168 40 150 171 74 163 6 85 58 75 39 79 16 63 10 72 164 161 83 148 70 57 78 124 165 42 174 36 147 46 14 159 33 82 157 114 112 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.36 13 0.33 14 0.18 15 0.57 16 0.27 17 0.66 18 -0.33 19 0.08 2 -0.65 20 0.04 29 0.37 3 -0.57 34 0.36 35 0.36 36 0.27 37 0.15 38 0.36 39 0.36 4 -0.73 40 0.15 41 0.5 5 -0.99 6 0.03 7 -0.99 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 2 3 17 anion 3 6 8 20 cation 5 6 8 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0002430000000001 > <PUBCHEM_MMFF94_ENERGY> 14.1928 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.955 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18187362121165284766 10366900 7 18261122824771455706 11458722 120 10592044643733881590 12623949 98 17845385361700843119 12670545 2 9871752395083219780 13464513 79 18342737437917296035 13899415 154 18059582420166558017 14170010 4 18411981399549579393 14223421 5 18122060897315157774 14787075 74 18335137609135258779 14863182 85 18336840718461610327 15183329 4 8574436443442392563 15531645 54 9439404635779100275 15927050 60 17693938900747554292 17492 89 18120087282412694674 18785283 64 18117560845489646453 20567600 70 18261115240075787635 20681677 274 17975406923916584234 21524375 3 18270675373451896238 22079108 93 18342733044192405138 23557571 272 18341338777411746589 23559900 14 17833538008010378514 347723 3 12103848947339655790 474229 33 18408884035822257643 5104073 3 18268986484229662403 5283173 99 17824250506806334621 5486654 2 18409173228934184262 59682541 35 18339076102798806090 6333272 397 18408321069268839118 6442390 28 18413386532112622430 8988823 20 14345794972292649294 > <PUBCHEM_SHAPE_MULTIPOLES> 369.08 12.29 2.73 0.96 15.5 0.59 0.08 -3.55 -2.62 -0.32 0.21 -0.44 0.21 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.743 > <PUBCHEM_SHAPE_VOLUME> 217.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063927 (Histidyllysine)
