Toggle navigation
LMDB
Browse
Metabolites
Biofluids
Classes
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About the Livestock Metabolome Database
Citing the LMDB
Statistics
Data Sources
Other Databases
Wishart Research Group
Contact Us
metabolites
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 LMDB00434 (D-Proline)
8988 -OEChem-03122000233D 17 17 0 1 0 0 0 0 0999 V2000 -2.2137 0.9467 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 -1.1368 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -1.0853 -0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 0.1103 -0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6784 1.2753 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 0.6393 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -0.6264 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -0.1231 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 0.2589 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 1.8406 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.9733 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 1.2975 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 0.3957 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -0.4082 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -1.3695 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 -1.7365 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 0.8126 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8988 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.65 16 0.36 17 0.5 2 -0.57 3 -0.9 4 0.33 7 0.27 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 8 anion 5 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000231C00000001 > <PUBCHEM_MMFF94_ENERGY> 5.3688 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.502 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18335975480092840840 20096714 4 18059851822174406292 21040471 1 18270677700817365756 23552423 10 18113623378259395166 24536 1 18261384602548072693 29004967 10 18412265034335638138 5084963 1 17845936367354760394 > <PUBCHEM_SHAPE_MULTIPOLES> 147.92 2.86 1.26 0.75 0.39 0.06 -0.02 -0.01 -0.35 -0.03 -0.04 -0.04 -0.02 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 294.065 > <PUBCHEM_SHAPE_VOLUME> 89.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for LMDB00434 (D-Proline)