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 BMDB0064093 (Tryptophyl-Cysteine)
19762195 -OEChem-09042101503D 38 39 0 1 0 0 0 0 0999 V2000 1.0160 2.5761 -0.7516 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.4526 1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 0.2174 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 1.7180 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -0.3222 -1.6635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -0.5201 -0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -3.7872 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -2.4747 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -2.4840 -0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8825 -1.3955 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -0.0688 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 0.5834 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 -1.5209 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -1.4527 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 0.5619 0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6062 0.6423 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 1.9161 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 1.7860 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 1.9760 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 2.6013 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 0.9003 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -2.3810 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 -3.4361 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -2.2959 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -2.3539 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -0.1291 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 0.2032 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -0.5732 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9682 0.1684 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -3.8024 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -4.5138 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 2.4038 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 2.5483 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 1.5249 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 2.5286 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 3.6381 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 3.5498 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 0.4559 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 37 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 38 1 0 0 0 0 4 21 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 25 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19762195 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 150 97 125 130 127 152 37 112 34 77 51 44 20 99 29 66 100 64 71 27 8 116 58 120 134 132 17 129 113 60 7 86 91 94 89 101 109 147 68 123 75 138 78 2 9 82 36 13 61 39 43 154 76 81 80 136 156 137 59 46 16 98 56 45 102 63 117 85 146 40 54 96 145 47 143 90 3 153 42 15 106 128 10 133 111 74 22 31 118 108 12 38 32 14 41 105 119 110 30 26 65 67 5 6 115 114 148 140 88 33 122 83 149 72 144 50 21 155 73 23 93 70 18 95 48 158 141 131 4 55 19 160 49 104 53 139 103 107 52 35 126 11 62 135 124 28 92 84 57 142 157 79 69 87 151 25 159 121 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.41 10 -0.18 12 -0.15 13 -0.3 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.23 19 -0.15 2 -0.57 20 -0.15 21 0.66 25 0.15 26 0.27 28 0.37 29 0.15 3 -0.65 30 0.36 31 0.36 32 0.15 35 0.15 36 0.15 37 0.18 38 0.5 4 -0.57 5 0.03 6 -0.73 7 -0.99 8 0.18 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 3 4 21 anion 5 5 10 11 12 13 rings 6 11 12 16 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 2 > <PUBCHEM_CONFORMER_ID> 012D8C1300000001 > <PUBCHEM_MMFF94_ENERGY> 32.389 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.971 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18412255164437663877 11640471 11 18336820888512435171 12202030 40 14116932743525161951 13583140 156 17322118819694713969 14251745 187 18272373100698181720 14251751 93 18272378559279653804 14713325 29 18045807790587399066 18981168 100 18116738255977860503 192875 21 18194372624330749554 20510252 161 18195249046767353603 20671657 1 18125721179903117859 20775438 99 16113981472390584670 21141583 151 17983011442549519072 21475661 188 16737758101683481797 22907989 373 17901123106563161196 23557571 272 16843856807544886947 23559900 14 18272381871738779644 2748010 2 17548970513028097627 474 4 18190735332808492771 5048184 11 18340488859345511017 5262128 65 17774728670072508796 9981440 41 18337659901858225602 > <PUBCHEM_SHAPE_MULTIPOLES> 403.47 6.44 3.69 1.44 4.3 1.61 -0.03 -3.72 2.23 -0.18 -0.4 -0.28 -0.07 -1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 840.996 > <PUBCHEM_SHAPE_VOLUME> 232.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0064093 (Tryptophyl-Cysteine)
