Toggle navigation
ECMDB
Browse
Metabolite Browse
Protein Browse
Reaction Browse
Pathway Browse
Class Browse
Concentration Browse
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
Sequence Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ECMDB
Citing ECMDB
Documentation
Statistics
E. Coli Numbers and Stats
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
pathways
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 #
448154 -OEChem-09042100233D 22 21 0 1 0 0 0 0 0999 V2000 -0.7170 1.6449 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -1.8641 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 1.3400 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -0.5718 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 0.2516 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1971 -0.2841 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -0.4960 0.4434 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3447 0.1435 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -0.2168 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 0.0528 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -1.3203 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 0.3087 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.4473 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -0.8944 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 0.6023 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.6885 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 -0.4936 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 -0.9123 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 0.7928 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 2.1008 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -2.3339 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 1.6907 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 448154 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 11 10 5 14 13 8 16 3 9 4 12 15 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 10 0.66 2 -0.68 20 0.4 21 0.4 22 0.5 3 -0.65 4 -0.57 5 0.28 7 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006D69A00000001 > <PUBCHEM_MMFF94_ENERGY> 15.4078 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.672 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17458341987361153353 12423570 1 9763877586509458012 137420 1 12509748464984616549 14128692 85 16661790918894915995 16945 1 17988929946153891407 20653085 51 16270814501015918464 20653091 64 16227481644238252313 21040471 1 18265889336178574144 24536 1 17829582016623193862 29004967 10 18187366536512672625 5084963 1 17846767516540922043 528862 383 16301216061922008477 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 3.21 1.31 1.25 0.18 0.01 -0.22 0.67 0.9 0.04 -0.13 0.09 -0.3 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 346.946 > <PUBCHEM_SHAPE_VOLUME> 112.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0x5eafe0c>