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 CHEM010507: N,N-Dimethyldodecylamine oxide
15433 -OEChem-03112020433D 47 46 0 0 0 0 0 0 0999 V2000 6.0660 0.9480 1.1795 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1016 0.1195 0.0791 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0233 0.2144 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -0.6332 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -0.6181 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 0.1423 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 0.2781 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -0.7114 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -0.5041 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 0.3925 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 -0.4388 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 0.4557 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 0.9734 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3266 -0.7559 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8645 -0.3736 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0972 0.5113 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 0.8683 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 0.8692 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -1.3322 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -1.2487 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -1.2246 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -1.3107 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 0.8772 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 0.7179 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 0.8982 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 0.9647 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -1.3822 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -1.3082 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -1.1395 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -1.1764 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 1.0295 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 1.0565 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 -1.0869 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -1.0926 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 1.0866 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5943 1.1268 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 1.7635 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 1.4313 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 0.3296 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 -1.3621 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 -1.3792 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1992 -0.1013 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9291 -0.9859 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8492 -1.0598 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0791 1.1123 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0037 -0.1019 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1598 1.1901 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > <PUBCHEM_COMPOUND_CID> 15433 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 88 70 35 38 14 68 30 62 54 26 53 8 34 33 71 92 17 65 57 16 44 91 87 48 52 9 27 5 32 46 18 80 75 84 7 28 29 39 24 58 64 3 10 15 50 69 49 21 90 13 40 22 20 85 66 74 6 25 41 12 60 45 72 63 43 73 76 79 42 37 31 82 2 19 61 47 77 51 83 11 56 81 59 4 67 36 89 78 55 23 86 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.75 13 0.26 14 0.26 2 -0.02 8 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 anion 1 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00003C4900000001 > <PUBCHEM_MMFF94_ENERGY> 14.6291 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17203892977425296995 11638347 137 16950279581616285682 12091667 2 18413951686048359207 13533116 47 18335696093014191938 14123256 10 17132397207236269851 14251764 18 18410576180565613057 14251764 46 16845573110941419958 15716309 27 17967250905770502519 17834076 25 18413107259963043535 18006028 8 18343301466430150625 20281389 69 18411697681998884672 20621476 8 18410292493422223911 21150785 3 15267342920845995863 21315763 28 18113336396891966124 22224240 67 18407758145006457619 23035841 295 9439402424203174309 232437 2 18259705597507472091 23521765 1 18341895186620469247 246663 6 9223228560084640509 33532 11 12179837299383485761 33684 2 18202001019504781135 42788 4 18260829298137474710 59567204 34 18059296449768019305 59682541 35 16805328820785885705 8209 1 18412263930576574183 > <PUBCHEM_SHAPE_MULTIPOLES> 318.42 28.56 0.92 0.76 23.48 0.04 -0.04 2.52 -1.75 -0.74 0.05 -0.83 0.13 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 572.223 > <PUBCHEM_SHAPE_VOLUME> 207.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM010507: N,N-Dimethyldodecylamine oxide
