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 CHEM035662: 15(S)-HPETE
6505405 -OEChem-10101908553D 56 55 0 1 0 0 0 0 0999 V2000 -5.3949 -1.5233 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5516 -2.6909 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 1.1982 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 3.0625 1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 1.5283 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 0.6138 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 3.0180 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.8687 -0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2326 3.8756 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 5.3449 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 -1.5393 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 -2.1639 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 2.5670 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 1.8869 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 1.9901 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -2.7899 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 0.4148 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -2.0060 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -0.5361 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -4.0602 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -3.4153 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -2.6968 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -3.3694 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 2.1598 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 1.4086 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 1.1905 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2912 0.9957 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 0.7000 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 3.1419 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 3.3759 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 -0.9124 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 3.5336 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 3.7610 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 5.7249 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 5.9408 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 5.4958 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -1.5078 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -2.2077 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 2.4610 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 3.6418 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 2.0771 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 2.3298 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.9282 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 2.5078 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -2.7355 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.1249 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -2.1849 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 -2.4468 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -0.2443 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -4.0793 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -5.1064 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -3.4747 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 -2.6448 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -3.3313 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -3.4313 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 1.3175 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 54 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 14 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 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 24 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6505405 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 149 185 206 214 17 95 143 57 9 200 19 114 209 72 54 60 58 163 217 180 159 216 226 37 70 97 117 227 53 101 190 25 52 222 170 24 11 235 145 99 233 51 151 236 164 42 135 136 100 178 29 212 173 10 30 91 208 16 213 56 46 26 59 123 183 133 139 23 75 47 64 199 239 204 78 242 87 174 152 74 94 112 82 155 248 207 160 191 192 238 65 251 38 169 48 250 71 33 177 225 49 18 245 128 15 221 210 88 131 110 116 12 156 105 108 83 182 39 40 211 181 120 68 3 81 118 125 228 188 243 127 104 27 115 223 92 34 193 179 162 63 77 195 203 32 141 161 35 113 89 126 157 80 67 137 176 189 6 231 202 198 45 194 119 244 44 61 73 184 219 103 107 106 28 55 234 132 36 122 247 79 241 168 205 109 86 167 121 146 171 124 31 166 93 41 98 111 96 138 230 140 201 13 7 62 76 69 14 215 66 147 197 8 154 90 232 187 172 84 186 240 220 50 175 85 165 20 4 246 196 229 21 102 148 224 237 130 218 150 129 153 249 158 142 5 144 22 134 43 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.28 11 -0.29 12 -0.15 14 0.14 15 0.06 16 -0.15 17 -0.29 18 0.28 19 -0.29 2 -0.4 20 0.28 21 -0.29 22 -0.29 23 -0.29 24 0.66 3 -0.65 37 0.15 38 0.15 4 -0.57 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.5 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 13 14 15 17 hydrophobe 4 5 6 7 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 006343BD00000001 > <PUBCHEM_MMFF94_ENERGY> 9.0068 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11273773 38 17688870835154323569 12925494 130 18049157766188458053 12978246 48 18409727378668382114 13617811 41 18266166422020559065 14251764 38 18265054643465279223 144659 178 17904484352649736580 14932702 115 17913483537352526544 15320467 1 18121782986939964525 15322687 12 18268992171088693410 16760501 71 18123760755725188753 21315763 129 18337390439900123522 245318 6 17751094710778426750 325973 47 18264494068649826101 338550 245 18408605851328052868 6433294 58 18411137992173404940 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 11.86 7.37 0.9 2.58 2.88 -0.09 -0.73 0.66 2.7 0.51 -0.42 0.44 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 888.139 > <PUBCHEM_SHAPE_VOLUME> 289.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM035662: 15(S)-HPETE
