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 BMDB0064162 (Gamma-glutamyl-Gamma-glutamate)
131750740 -OEChem-09042101533D 37 36 0 1 0 0 0 0 0999 V2000 -1.8176 1.0778 -1.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 0.8387 -1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -1.4615 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 -2.0820 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 -0.5950 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 0.7885 0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 2.4005 1.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 0.5730 -0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 -2.6472 -0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 1.0012 1.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8640 0.5508 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 0.5067 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 0.5611 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7762 0.2517 0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8864 -0.9052 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 0.9530 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 0.7419 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 -1.2115 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 -1.3426 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 0.3747 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 1.1945 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 0.6693 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 1.4636 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -0.2676 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -0.3673 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 1.3917 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 0.8740 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -1.0441 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -1.5619 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.7052 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 2.6730 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 2.5029 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 0.4729 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 1.5522 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -3.2420 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 -3.0594 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -2.4063 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 37 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750740 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 77 15 76 5 69 19 81 75 34 26 37 89 79 95 54 22 83 88 24 39 31 71 74 36 64 4 50 82 48 18 13 62 68 9 92 49 11 8 93 70 41 87 58 3 78 12 80 67 21 56 97 47 35 38 85 66 65 91 94 84 7 28 73 17 60 72 53 33 55 43 46 29 61 30 52 90 10 23 40 20 57 63 44 27 14 16 42 2 6 98 86 32 51 25 59 96 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.33 13 0.06 14 0.33 15 0.06 16 0.57 17 0.57 18 0.66 19 0.57 2 -0.57 3 -0.65 30 0.37 31 0.36 32 0.36 33 0.36 34 0.36 35 0.37 36 0.37 37 0.5 4 -0.57 5 -0.57 6 -0.49 7 -0.99 8 -0.99 9 -0.8 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 3 4 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 9 > <PUBCHEM_CONFORMER_ID> 07DA5B5400000001 > <PUBCHEM_MMFF94_ENERGY> 23.1519 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.961 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 8646775495218775885 10753850 27 18335135445210427835 10912923 1 18409738331104155376 12555020 224 17313386738242684619 12596602 18 18272650134784041576 12670543 26 16081078265043176965 12839892 36 18059858350445991263 13167823 11 18410012117972906698 13288520 33 18413392051203178373 13533116 47 18336829792096080592 13675066 3 16917068811482620244 14251732 16 18200875183880302680 14251740 57 18130514016236316142 14251752 14 18040708144294001237 15183329 4 15357686492591523141 15188451 53 18341886381373218019 15880784 105 18409452449490615816 17834072 33 18408044017902838472 17834072 8 14923943466016962605 17857418 61 18334293175578346938 17862501 102 18411703183772655233 17959699 21 8862939476849897726 18222031 100 18040152916285823484 18785283 64 15912186784625416608 19784866 240 18187087260833491663 200 152 17967252009682696629 20028762 73 18409726232287401130 20621476 91 17489293239862798575 20645477 56 15051731967283009444 20645477 70 16515695471754501804 21728266 224 18413389834868119953 220451 1 18337119998561839024 22079108 93 13758353388519296253 22224240 67 14261354665908150445 23402539 116 18342458145179967797 23402655 69 8790878580277316704 23559900 14 18341323500899227833 2838139 119 8430324510920247995 29717793 49 17675926499339388244 3009799 131 15936405675863993076 32948 21 12035443960930641204 4259306 186 16805323245738779626 465052 167 18202004335198396070 49783359 22 18413673499972137907 5104073 3 16271099094096856554 5283384 97 17458896051207211634 559249 180 18336264562152886835 573450 72 18340491062521088544 5924683 9 18341334409831056505 59682541 52 15069160339137908547 7062679 6 8574719009356607643 960060 61 16298106471588170914 > <PUBCHEM_SHAPE_MULTIPOLES> 341.74 15.67 2.02 1.21 1.85 0.8 -0.05 9.84 -0.48 -1.45 -0.28 0.42 -0.24 -1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 667.328 > <PUBCHEM_SHAPE_VOLUME> 203 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0064162 (Gamma-glutamyl-Gamma-glutamate)
