Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
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 ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 CHEM034990: Vinylacetylglycine
53477718 -OEChem-09232116113D 19 18 0 0 0 0 0 0 0999 V2000 -0.6456 0.7840 -1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -1.4428 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -0.4573 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 0.7957 0.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 0.9497 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 0.5709 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 0.7252 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -0.7280 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -0.3678 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -0.8297 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.4895 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 1.5238 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 1.4304 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 0.5850 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 0.7169 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -1.6399 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -1.8028 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 0.0476 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -2.2870 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477718 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 29 26 31 10 22 6 25 13 11 12 8 15 33 14 38 32 30 34 36 17 18 39 19 9 3 35 16 27 28 37 7 4 5 2 23 24 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 10 -0.3 15 0.37 16 0.15 17 0.15 18 0.15 19 0.5 2 -0.65 3 -0.57 4 -0.73 5 0.36 6 0.2 7 0.57 8 -0.29 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0330015600000001 > <PUBCHEM_MMFF94_ENERGY> 8.525 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 8070031090274451023 10857977 72 14836129905166274233 11062470 55 15140960668634061743 12897270 3 17240485805616214608 14390081 3 8214144049277799219 15757776 16 18259979383680398122 177051 138 17775004622011193231 20201158 50 18334859415450512251 20281407 28 18408322181121958987 20653085 51 8142079900966822753 20711985 344 17386274377533805469 21293036 1 16081090406862962241 22485316 2 18412539903362633539 23402539 116 16950277382671943052 305870 269 11599463355337420037 581208 293 18339635762691201056 > <PUBCHEM_SHAPE_MULTIPOLES> 183.21 5.81 1.21 0.86 0.97 0.13 -0.15 2.34 -0.36 -0.15 0.07 0.17 -0.14 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 346.589 > <PUBCHEM_SHAPE_VOLUME> 112.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM034990: Vinylacetylglycine