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 BMDB0063805 (Asparaginyl-Tryptophan)
18218187 -OEChem-09042101363D 41 42 0 1 0 0 0 0 0999 V2000 4.1099 0.0888 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 1.5641 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -1.6706 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 1.8545 -1.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 0.4031 0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -2.2844 -1.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 3.4412 0.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 2.3237 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -2.0426 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -0.7408 -0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1191 -2.0303 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -1.5794 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -1.7494 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -2.4580 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 2.5300 0.4953 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1520 1.4693 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.0409 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -0.8305 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 3.3063 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 -1.4066 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.6933 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -0.8742 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 2.4199 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.8962 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -2.2210 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.6021 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 0.4415 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -2.8685 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 2.0596 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -2.5150 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -0.8950 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 3.7893 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 4.1119 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 -1.5458 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 -0.2767 3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -0.5960 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 2.9223 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 3.8709 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -0.0089 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 2.7872 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 1.7717 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 39 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 23 2 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 20 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18218187 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 201 94 711 178 483 131 135 37 574 120 112 114 340 69 654 409 566 287 514 43 77 58 399 712 8 404 394 18 740 742 497 273 636 311 469 172 359 97 40 14 498 22 81 198 51 107 351 457 364 420 338 770 72 591 387 144 313 667 284 147 39 217 3 302 715 333 193 71 353 52 31 285 451 615 251 68 113 278 160 237 44 632 586 777 747 580 4 276 191 275 649 230 554 543 9 474 323 195 45 190 16 271 300 192 355 164 41 75 569 89 7 383 348 419 5 407 54 738 13 666 168 522 205 157 159 493 553 328 486 173 32 412 57 674 11 53 283 455 23 99 312 59 444 78 106 375 634 682 134 48 91 274 789 152 482 101 462 752 288 228 79 104 149 324 146 614 657 558 422 296 12 347 298 261 397 203 260 211 339 74 30 170 189 187 542 683 108 215 291 423 20 448 109 243 28 329 421 2 389 212 509 33 461 56 358 188 570 17 590 345 630 199 246 117 15 46 346 495 768 308 623 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.65 10 0.36 11 -0.18 13 -0.15 14 -0.3 15 0.33 16 0.57 17 -0.15 18 0.66 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.57 27 0.37 28 0.15 3 -0.57 30 0.27 31 0.15 34 0.15 35 0.15 36 0.15 37 0.36 38 0.36 39 0.5 4 -0.57 40 0.37 41 0.37 5 -0.73 6 0.03 7 -0.99 8 -0.8 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 1 3 18 anion 5 6 11 12 13 14 rings 6 12 13 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0115FCCB00000001 > <PUBCHEM_MMFF94_ENERGY> 37.6499 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.126 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18335717008924076748 10708813 3 17694220375623758744 11578080 2 17772720880562775210 11640471 11 17481446175667152473 12422481 6 18267326260827644833 128993 33 16385104547383470389 13140716 1 18120654896673959434 14178342 30 16033498754798310744 17357779 13 18336535075613617455 17492 54 18047451358459430837 20905425 154 18119812400394665587 22182313 1 18054803779597637558 22907989 373 18051720766615828012 23419403 2 18187632661571712413 238 59 16530866189259737292 2748010 2 18125170333273233190 539174 4 17909571758517260601 5845 1 11466825208966166913 6992083 37 18201444726260629878 > <PUBCHEM_SHAPE_MULTIPOLES> 429.93 5.61 4.12 1.58 3.55 3.52 0.05 -2.46 1.7 -0.21 -0.93 -0.9 -0.23 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 911.709 > <PUBCHEM_SHAPE_VOLUME> 239.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063805 (Asparaginyl-Tryptophan)
