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 CHEM017336: (Z)-11-Hexadecenal
5364495 -OEChem-10091912283D 47 46 0 0 0 0 0 0 0999 V2000 8.2641 -0.1677 1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 0.2004 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 0.8752 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 0.2834 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 0.8877 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -0.3345 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 1.5156 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 -0.2486 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 1.4601 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -0.9240 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 2.1063 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 -0.0235 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8942 -0.8349 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 1.4450 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -2.3314 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1121 -0.7748 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 -3.1344 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -0.8518 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 0.6711 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 1.9118 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 0.3737 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 -0.2327 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 1.3328 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -0.1436 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.4307 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3914 0.1655 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 -1.3880 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 1.0032 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 2.5606 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -0.6924 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8593 0.8091 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 0.4236 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.9868 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 -1.9963 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9357 -0.5015 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 3.1733 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 -0.1962 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -0.3694 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9378 -0.5054 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5893 -0.6542 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9379 1.9897 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 -2.5224 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -2.6748 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9723 -1.2640 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7527 -2.8372 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 -2.9898 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 -4.2020 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 2 0 0 0 0 11 36 1 0 0 0 0 12 13 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 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5364495 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 68 23 15 42 41 67 10 34 53 38 109 56 54 60 24 105 44 46 82 33 7 18 3 80 28 64 83 96 35 102 59 72 76 5 65 49 87 4 73 14 92 86 8 81 84 78 63 58 20 45 22 66 79 2 108 40 43 30 17 111 88 55 52 6 32 93 12 94 39 13 69 106 90 61 47 89 101 62 48 26 100 74 36 99 98 16 95 29 71 19 85 21 70 37 77 11 25 75 27 9 50 104 110 57 103 97 31 91 107 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.06 11 -0.29 12 0.14 14 -0.29 16 0.45 36 0.15 41 0.15 44 0.06 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 17 hydrophobe 4 12 13 14 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0051DB0F00000001 > <PUBCHEM_MMFF94_ENERGY> 1.518 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18408888417306214465 12091667 2 16588312644091353653 12838863 1 18057880446110727607 13964095 4 8430312442056540108 14251732 16 18411983593734977156 14251752 14 8502371114263206188 14251764 18 17748832912982053780 14344974 204 18129946796663864583 14671636 106 18338800121433731366 14729087 3 10015577286182148574 15716309 27 18260835890511704677 17093844 174 18272650104740817249 17780758 139 17988648476348017057 195137 175 12463565197658850890 20621476 66 9799700302935327703 21054139 6 18040999535680532186 21095123 145 17917992815237722998 21623969 137 17560808705795652430 23389318 12 17822295734182621166 23402539 116 16660369151813694829 270888 7 9510924548048012615 397830 11 18201429333377163024 445580 167 17749398104607944732 445580 37 9295287257301630358 59682541 35 17989200465544645704 5969126 39 16515399651265146765 9953998 17 18131355198549879265 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 25.83 2.42 0.95 37.91 1.49 -0.07 15.86 -4.85 -7.57 0.28 0.05 -0.03 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 624.377 > <PUBCHEM_SHAPE_VOLUME> 219 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM017336: (Z)-11-Hexadecenal
