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 CHEM009142: Hexanedioic acid, dibutyl ester
7784 -OEChem-10091909453D 44 43 0 0 0 0 0 0 0999 V2000 -0.6902 -2.0590 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 2.0884 0.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -2.9585 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 3.0678 -1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -0.2859 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 0.5198 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -1.7908 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 2.0257 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -2.0973 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 1.9646 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -2.5058 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 2.4516 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 -2.3565 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 2.4624 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -2.5577 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.3335 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 -2.1855 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 1.8832 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 0.0292 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -0.0694 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 0.2856 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 0.2206 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -2.0114 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -2.3295 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 2.3303 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 2.5727 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -2.5203 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -1.0087 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 2.3962 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 0.8788 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -2.0466 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -3.5964 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 1.9869 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 3.5417 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -2.1028 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -3.6447 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 1.8695 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 3.4186 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 -1.1009 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.5225 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -2.6522 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 0.7972 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3541 2.1555 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 2.3559 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 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 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7784 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 53 49 55 3 2 50 35 10 37 13 17 43 6 25 54 62 26 34 32 56 47 75 61 21 79 52 76 27 19 68 12 64 74 72 59 51 41 16 40 39 60 29 38 22 18 67 7 63 5 71 69 15 77 58 70 28 44 36 48 31 24 33 57 66 65 45 42 80 14 78 4 20 73 9 8 23 11 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 11 0.28 12 0.28 13 0.66 14 0.66 2 -0.43 3 -0.57 4 -0.57 7 0.06 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 17 hydrophobe 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00001E6800000001 > <PUBCHEM_MMFF94_ENERGY> 4.469 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18265612263717779160 12038231 1 18411138004889332782 14251745 187 18341608273998936304 14251757 5 18050314499808152086 14647877 51 18342454808396339874 15006816 218 18268710687410673870 19930381 70 17691123055700574615 20905425 154 18342463681039118438 21141583 151 17765722321548418062 238918 7 18057033830397964474 539174 4 17768289960140047779 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 7.03 5.3 1.04 5.37 0.15 0 -0.01 -0.13 1.38 0.08 0.02 0 1.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 645.917 > <PUBCHEM_SHAPE_VOLUME> 216.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM009142: Hexanedioic acid, dibutyl ester
