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 CHEM044729: tris(oxiranylmethyl) benzene-1,2,4-tricarboxylate
111281 -OEChem-10101915563D 45 48 0 1 0 0 0 0 0999 V2000 -5.3463 2.8289 -0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -2.4419 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 0.0166 -0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.5555 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -1.6544 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -0.1195 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 0.9484 2.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -1.1082 -2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 1.4635 1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 2.8192 -0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2876 -2.6386 0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9051 -0.6298 -0.1112 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7413 1.9812 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -1.6924 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2879 -0.3128 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 2.2216 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -2.1397 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 0.2202 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.3121 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 -0.6997 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 0.9510 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.1381 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -1.1588 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 0.7308 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 0.5750 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -1.2926 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -0.8736 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 3.6892 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 -3.5734 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 -1.6594 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 2.2888 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 0.9131 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 -0.6278 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 -1.9887 2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 0.5017 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 -1.1300 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 3.0169 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 1.4999 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -2.9609 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -1.3294 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.0435 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1065 1.2839 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 1.5214 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -2.0829 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -1.3637 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 21 2 0 0 0 0 8 23 2 0 0 0 0 9 25 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 24 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 111281 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 46 13 8 49 30 42 27 41 47 25 20 45 7 24 37 18 31 40 35 32 39 21 28 48 12 34 43 19 38 22 17 33 10 11 36 14 29 6 23 5 16 44 26 3 15 1 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.3 10 -0.05 11 -0.05 12 -0.05 13 -0.05 14 -0.05 15 -0.05 16 0.38 17 0.38 18 0.38 19 0.09 2 -0.3 20 0.09 21 0.63 22 0.09 23 0.63 24 -0.15 25 0.63 26 -0.15 27 -0.15 28 0.1 29 0.1 3 -0.3 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 4 -0.43 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 19 20 22 24 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0001B2B100000002 > <PUBCHEM_MMFF94_ENERGY> 72.3028 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.527 > <PUBCHEM_SHAPE_FINGERPRINT> 12403259 415 18130781300603618144 13583140 156 18410286987084220601 14856354 85 18189908671747643591 15183329 4 17703785869999768052 17980427 23 16732996309663978046 21057603 238 18267602220528965886 21267235 1 18059584624381325994 21792961 116 18131073697930082142 22182313 1 17988655068352546831 23081809 10 13758069723763262504 23559900 14 17346020243819299968 23569943 247 15481556257496766574 350125 39 17988933309730391472 4409770 3 18410848872635026847 497634 4 17603581958615789214 5104073 3 17988920064473575722 59755656 215 18059851702511570716 59755656 520 17968651618906370787 > <PUBCHEM_SHAPE_MULTIPOLES> 502.82 16.82 2.82 1.65 30.31 0.51 -0.09 -0.74 -1.9 -7.6 -0.21 -0.8 0.09 2.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 1058.614 > <PUBCHEM_SHAPE_VOLUME> 284 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044729: tris(oxiranylmethyl) benzene-1,2,4-tricarboxylate
