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 CHEM004138: Acetic anhydride
7918 -OEChem-09042103563D 13 12 0 0 0 0 0 0 0999 V2000 0.0000 0.6787 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -1.2445 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 -1.2445 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -0.0287 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -0.0287 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 0.9339 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 0.9338 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 0.3751 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 1.5467 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 1.5623 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 1.5598 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 0.3750 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 1.5490 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7918 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.3 2 -0.57 3 -0.57 4 0.66 5 0.66 6 0.06 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001EEE00000001 > <PUBCHEM_MMFF94_ENERGY> 6.51 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.16 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18272647973867170312 20096714 4 18410576158410203665 21040471 1 18410856546770776901 23552423 10 18334014982056942086 24536 1 18338503196973996387 29004967 10 14418127413835055220 5460574 1 9223230749837622305 > <PUBCHEM_SHAPE_MULTIPOLES> 126.45 3.17 1.26 0.57 0 0.23 0 -0.94 0 0 0 0 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 236.049 > <PUBCHEM_SHAPE_VOLUME> 79.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004138: Acetic anhydride