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 CHEM043241: (1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropanecarboxylic acid
10899111 -OEChem-10101914593D 26 26 0 1 0 0 0 0 0999 V2000 1.4921 -2.0934 0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -0.9148 -0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 0.8155 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 1.2676 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 0.3357 0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3971 0.2294 0.7154 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9435 -0.7577 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 2.6924 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 1.0767 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -0.9511 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 -0.3243 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 -1.3759 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 0.7164 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 0.5766 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -1.5417 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -1.2290 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 3.2932 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 2.8078 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 3.1129 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.5000 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 1.6127 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 0.0455 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -2.8921 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -2.2222 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 -0.9588 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -1.7048 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 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 7 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10899111 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 2 8 9 11 4 6 10 3 12 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 10 0.72 11 0.45 12 0.06 13 0.1 14 0.1 2 -0.57 23 0.5 3 -0.57 4 -0.19 5 -0.19 6 -0.1 7 0.16 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 10 anion 3 4 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00A64EA700000001 > <PUBCHEM_MMFF94_ENERGY> 27.1733 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 12138202 97 17043466799764143988 13380535 76 17906163306519637312 14120999 15 17531546286201553948 14128692 85 18342463646531693111 16945 1 18407757040708862521 20645477 70 18199179775853151263 20653091 64 18201161047859597481 20708731 107 18188781676633890927 20711985 344 17838636460681779718 21040471 1 17541944629531952672 23552423 10 18339357573807732859 7364860 26 18199749322211330297 > <PUBCHEM_SHAPE_MULTIPOLES> 229.35 3.89 2.17 1.04 3.61 0.54 0.29 -1.47 0.61 -1.19 -0.13 -0.26 0.11 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 460.719 > <PUBCHEM_SHAPE_VOLUME> 136.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043241: (1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropanecarboxylic acid