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 CHEM035846: 10-Nitrolinoleic acid
20849240 -OEChem-10101909023D 54 53 0 0 0 0 0 0 0999 V2000 -0.9020 0.3990 3.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -0.8653 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 1.7613 0.0111 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1559 0.4493 1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.2053 0.4140 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6015 -2.9021 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -2.3663 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -3.6007 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -1.6898 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -2.6851 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -0.4932 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -1.4661 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 0.5974 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 1.7313 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 0.5175 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 2.9484 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 1.4622 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -0.6606 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 2.5816 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 2.7072 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 2.7995 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -0.6414 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -1.7897 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -2.1035 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 -3.6242 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -3.1947 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -1.6519 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -4.4509 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -4.0164 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -2.4324 -2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -1.3671 -3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -3.2853 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -2.3656 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 -0.8583 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 -0.0739 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -1.7929 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -0.8029 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 1.4264 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 2.0410 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 0.7202 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 0.8390 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 0.1732 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 3.7781 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 3.2728 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -0.3305 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 -1.0331 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 3.5189 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 2.4270 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 2.4488 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 3.0745 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 -1.4556 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -2.6265 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -2.1576 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 0.9353 3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 54 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 20849240 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 80 58 140 60 124 76 52 66 49 19 156 104 108 150 105 68 141 142 74 40 25 144 115 61 85 2 99 128 110 79 161 88 145 44 43 8 158 132 92 82 14 130 152 131 106 20 38 171 127 30 78 13 16 83 103 138 65 73 71 134 163 51 21 146 102 149 18 84 47 107 168 97 70 3 151 5 155 169 81 90 95 31 87 28 23 121 123 136 112 148 26 72 10 98 35 27 63 143 9 159 165 45 53 32 96 48 39 86 167 6 15 116 33 64 162 42 50 122 126 41 22 129 166 46 111 91 173 34 69 135 147 67 12 101 77 170 125 153 160 119 4 172 154 37 75 57 120 114 94 118 109 62 113 59 24 54 56 100 164 11 133 157 89 29 137 55 7 117 93 139 36 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.65 11 0.14 12 0.06 13 -0.29 16 0.14 17 0.07 19 0.28 2 -0.57 20 -0.29 21 -0.29 22 0.66 3 -0.52 4 -0.52 40 0.15 49 0.15 5 0.84 50 0.15 54 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 3 anion 1 4 acceptor 3 1 2 22 anion 5 14 15 16 18 20 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 013E225800000001 > <PUBCHEM_MMFF94_ENERGY> 19.5414 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.735 > <PUBCHEM_SHAPE_FINGERPRINT> 11244481 83 17055791955722778217 12156800 1 16907724242224895346 14251764 3 18262805197383498799 15664445 248 18054760010319049477 19026451 147 18053345973693495935 20764821 26 18189922879303389830 238 59 18264784185090186927 35225 105 16951687098112673991 4409770 3 18045248126357214918 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 6.1 4.45 2.74 2.15 0.43 1.27 -1.79 -2.97 -0.54 0.06 0.8 1.74 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 841.795 > <PUBCHEM_SHAPE_VOLUME> 273.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM035846: 10-Nitrolinoleic acid
