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 CHEM027767: Hexadecanamide
69421 -OEChem-09042100303D 51 50 0 0 0 0 0 0 0999 V2000 -8.4449 1.3961 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6085 -0.5880 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.3979 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -0.4903 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -0.3933 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 0.3018 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 0.4415 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -0.5319 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 -0.3997 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 0.3110 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 0.4853 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -0.5784 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 -0.3047 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 0.2052 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4573 0.5313 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1906 -0.6548 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7310 -0.2978 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4595 0.1685 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 1.0371 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 1.0662 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -1.1559 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -1.1323 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -1.0516 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -1.0514 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 0.9388 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 0.9808 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 1.1270 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 1.0645 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -1.1858 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -1.1873 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 -0.9760 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -1.1198 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 0.9983 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 0.9230 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 1.2007 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 1.0748 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -1.2782 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -1.1850 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1609 -1.0155 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -0.9075 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 0.8771 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 0.8532 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4437 1.1068 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 1.2579 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1986 -1.3337 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 -1.2663 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7953 -0.8560 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7647 -1.0132 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 0.3502 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5233 -0.1498 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5881 -1.6020 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69421 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 5 62 69 47 23 7 38 57 49 10 2 61 19 24 66 58 52 20 40 50 41 22 64 37 27 30 31 68 67 54 12 60 6 53 33 21 59 46 63 26 18 4 3 44 17 25 16 51 11 42 55 43 13 45 35 34 39 29 56 65 15 32 28 36 9 8 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 16 0.06 18 0.57 2 -0.8 50 0.37 51 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 17 hydrophobe 1 2 donor > <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> 2 > <PUBCHEM_CONFORMER_ID> 00010F2D00000001 > <PUBCHEM_MMFF94_ENERGY> 3.3934 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17632581565767865651 14123256 10 18410575084663078914 14251764 18 17385439908643450313 14251764 46 18409166615027134290 14251920 1 18410292510195956443 15510794 2 18411986858042218398 21362267 313 18264485092700700570 22224240 67 17385723612497327731 232437 2 18408603673289374107 23521765 1 18341895194640652647 23581129 1 18409448089539601798 246663 6 13406794419398662679 33684 2 18335420170923181610 67123 10 18410856568234998918 8209 1 18410856563934756870 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 40.53 0.87 0.61 14.28 0.08 0 1.24 2.44 -0.66 0 0.09 0 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 650.467 > <PUBCHEM_SHAPE_VOLUME> 230.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027767: Hexadecanamide
