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 CHEM039503: 9-HETE
5353369 -OEChem-10101911183D 55 54 0 1 0 0 0 0 0999 V2000 5.3799 -2.4053 1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.7145 -1.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 0.0168 -0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 2.1003 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 2.4202 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 2.4324 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 2.1358 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 2.0983 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 2.4899 2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 3.0212 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 2.8247 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -0.4521 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -1.3144 0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6334 -1.6788 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -2.7634 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 0.9633 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 1.4056 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -2.2548 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -1.9085 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -2.1652 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -1.7455 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -2.3248 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -1.1813 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 2.6746 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 1.0387 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 3.4793 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 1.8439 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 1.8554 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 3.4917 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 2.6981 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 1.0728 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 1.0541 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 2.2636 3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 3.5555 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.9180 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 4.0553 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -0.9117 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -0.4192 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 3.2521 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 3.4240 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -0.7416 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -0.9715 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -1.0967 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -3.4248 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -3.3852 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 1.6456 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 0.7204 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -2.8459 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -2.9031 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -2.5102 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -1.5817 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -1.1492 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -2.9126 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 -2.0315 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 -1.0239 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 54 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353369 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 240 113 78 154 58 39 76 188 23 190 161 71 227 185 136 257 179 121 245 95 63 60 103 65 14 226 207 212 77 101 201 144 62 56 75 157 169 193 217 132 223 219 258 2 130 151 70 214 181 255 191 196 116 20 96 209 140 244 177 24 138 134 163 27 153 218 73 145 241 81 184 238 42 243 149 170 192 148 15 165 30 141 247 213 100 102 198 3 167 117 232 86 126 186 89 187 36 221 242 237 254 11 200 231 156 206 211 265 162 123 25 249 233 52 199 142 164 108 182 180 203 67 115 172 8 87 120 128 230 137 69 225 236 5 22 33 220 189 32 228 178 246 175 176 119 31 53 21 147 88 98 107 256 202 146 152 261 171 129 38 16 252 173 37 7 224 168 19 50 44 216 82 215 204 17 234 222 174 57 4 54 124 12 46 210 194 80 48 263 118 41 131 92 66 253 99 40 13 109 64 112 122 251 160 127 94 159 260 47 135 183 104 143 239 133 9 105 248 150 55 68 114 166 262 208 235 18 158 106 111 10 28 97 35 205 85 29 264 93 72 61 259 59 197 195 83 139 49 91 43 125 250 45 26 51 74 90 84 6 155 110 79 229 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 10 -0.29 11 0.28 12 0.14 13 0.42 15 0.14 16 -0.29 17 -0.29 18 0.06 19 -0.29 2 -0.65 20 -0.29 21 -0.15 22 -0.15 23 0.66 3 -0.57 32 0.15 36 0.15 46 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 6 0.14 8 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 14 15 18 20 hydrophobe 5 4 5 6 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051AF9900000001 > <PUBCHEM_MMFF94_ENERGY> 7.3399 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.653 > <PUBCHEM_SHAPE_FINGERPRINT> 11479125 193 14927926035162585518 12035759 4 18337674212762705393 12788726 201 18058462048177848733 13111901 25 18270975574949930041 13165054 235 18341883053517181349 14117953 113 17903913353505154772 14464042 87 18341612646143813567 14784336 7 18055066825275420837 17093844 170 18047465910151754276 21623110 236 18408326566526375649 3014063 31 18334571391123006742 338550 245 18335151881311966544 5047190 2 18337110073076911211 581034 39 17561089090077724591 7064713 232 18198909115223972096 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 12.66 4.81 1.7 0.98 1.03 -0.44 -3.16 1.41 0.84 -0.4 2.2 0.88 -5.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.219 > <PUBCHEM_SHAPE_VOLUME> 280.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM039503: 9-HETE
