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 BMDB0064045 (Prolyl-Tyrosine)
22395834 -OEChem-09042101483D 38 39 0 1 0 0 0 0 0999 V2000 1.4371 -0.2414 -1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 3.1922 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 4.4046 -0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -2.4570 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -1.7459 -0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 0.9012 0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -1.1682 0.3903 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3879 -2.3200 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -3.5341 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -3.1631 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 -0.1413 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 2.0343 -0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0074 2.1622 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 0.9304 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 3.3239 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.8191 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.0967 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.3192 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -1.2350 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -1.3462 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -0.7168 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 -2.4748 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -2.1716 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -4.4532 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -3.6696 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -3.7465 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -3.3050 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -1.2842 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 1.8975 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 0.8990 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 2.3686 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 3.0336 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 1.6118 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -0.0226 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -0.4005 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -2.0283 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 4.0478 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 -3.0634 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 38 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22395834 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 37 133 151 157 42 158 124 34 119 167 126 152 148 60 109 165 14 76 81 134 104 22 90 47 29 89 7 128 131 166 105 113 94 57 27 122 139 82 106 149 98 91 4 116 154 84 55 156 17 169 140 2 118 135 136 86 96 59 6 28 78 88 25 146 163 33 101 45 127 31 19 153 38 44 54 138 20 144 125 92 150 137 103 26 69 70 56 161 10 168 64 123 51 21 129 79 115 80 9 53 8 3 49 75 24 30 50 143 16 63 107 15 40 93 13 95 141 11 112 77 39 117 12 83 145 147 61 120 111 65 48 23 132 160 100 85 108 52 130 97 35 36 5 110 73 155 142 67 62 66 99 41 164 71 74 68 162 114 58 87 43 72 102 121 46 32 159 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.27 11 0.57 12 0.36 13 0.14 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.08 28 0.36 3 -0.57 30 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.45 4 -0.53 5 -0.9 6 -0.73 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 2 3 15 anion 5 5 7 8 9 10 rings 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0155BBBA00000001 > <PUBCHEM_MMFF94_ENERGY> 37.2111 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.806 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 17834961871389834974 12500047 106 17112970769751545666 12553582 1 18266465295377172418 12788726 201 17687741645095998578 12839892 36 17907838953550219841 13004483 165 18122331385655054171 138480 1 18410573993884005467 14081887 123 17977649923801125314 14787075 74 18334020501759791510 16752209 62 17326604804669569480 19591789 44 17690001558308627536 20291156 8 18339081480188056919 20510252 161 17260748443702053384 20600515 1 17772197413821907081 20645477 70 18191854833646632791 21160774 45 16823897652001450357 2255824 54 18267876153595071731 23114952 82 18187921832993148029 23419403 2 17318123438603450788 23530152 11 17617379918858310496 23559900 14 18339065043173804233 23728640 28 17400644822541068211 257057 1 18338794490256748564 314173 41 18411422774169620479 7364860 26 18338515351768458425 81228 2 17767692658843136985 90525 40 16820814015674915632 > <PUBCHEM_SHAPE_MULTIPOLES> 378.15 6.07 5.01 1.05 1.66 4.65 -0.06 -6.98 -0.89 0.36 0.24 -0.26 -0.14 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 790.608 > <PUBCHEM_SHAPE_VOLUME> 214.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0064045 (Prolyl-Tyrosine)
