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 CHEM023726: 15-HETE
5353283 -OEChem-10091919583D 55 54 0 1 0 0 0 0 0999 V2000 -5.2879 -2.5592 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 1.1742 1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 3.2219 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 0.8194 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -0.2707 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 2.2596 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -1.7128 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0592 3.3013 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 4.7132 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -2.1733 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -2.6245 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 2.9742 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 2.4840 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 2.1736 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 1.0437 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -3.0548 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -1.3581 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 0.0801 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -3.9473 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -3.5066 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -2.2542 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -3.0512 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 2.2675 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 0.7182 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 0.6442 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 -0.0530 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 -0.2003 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 2.3602 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 2.4584 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -1.7758 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 3.1182 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 3.2109 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 4.9376 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 5.4428 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 4.8439 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -2.1354 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 -3.4706 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -2.6728 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 2.9096 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 4.0349 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 2.6452 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 3.0827 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 1.1208 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 2.5617 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.7901 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -2.9961 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -1.4904 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 -1.6589 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 0.3376 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -3.9904 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -4.9681 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -3.5694 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -2.2527 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -3.0619 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 1.2454 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 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 10 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 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 2 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353283 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 53 89 48 35 67 52 16 5 84 15 87 66 18 19 31 32 82 29 95 59 47 72 83 34 40 80 74 56 33 63 24 41 86 88 97 93 50 27 44 54 105 22 65 25 8 20 21 91 62 70 75 55 43 38 73 57 14 45 104 68 90 99 37 58 78 4 46 42 26 10 85 77 92 71 103 23 60 28 30 100 39 6 101 81 9 69 2 36 51 76 98 11 49 79 61 13 7 64 94 96 3 102 17 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.68 10 -0.29 11 -0.15 13 0.14 14 0.06 15 -0.29 16 -0.15 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 36 0.15 37 0.4 38 0.15 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.42 > <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 12 13 14 15 hydrophobe 4 4 5 6 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> 0051AF4300000001 > <PUBCHEM_MMFF94_ENERGY> 9.6648 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 16098498635396655506 11273773 38 17905324031619881057 12925494 130 18193272993087649277 12978246 48 18337951298124772394 1361 2 17474109800137204840 14117953 113 17474102107950725078 14251764 38 18409168770821434495 144659 178 18266181617436199612 14932702 115 18057602058196390512 15322687 12 18124877012972100562 16760501 71 18267875986824745963 21734292 116 18338797943410493615 245318 6 17606694783487411766 325973 47 18194964037037891524 338550 245 18408604794655347780 6433294 58 18411419514247030332 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 11.34 7.18 0.91 3.79 1.09 -0.1 1.39 0.39 1.94 0.45 -0.34 0.49 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.496 > <PUBCHEM_SHAPE_VOLUME> 279.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023726: 15-HETE