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 CHEM026748: 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran
10824187 -OEChem-09042104103D 34 35 0 0 0 0 0 0 0999 V2000 0.7198 0.4667 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 -2.4339 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 0.4008 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -0.1655 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -0.7230 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -0.8433 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.6575 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -1.2543 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 0.5914 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -1.5893 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 0.3737 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.7313 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 0.7194 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 1.7875 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 0.4551 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 1.6908 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 1.8312 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 0.0815 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 0.3536 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 0.5520 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 -1.4178 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -1.3197 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -2.6620 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 0.9170 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -1.6911 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 2.7418 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 2.5986 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 2.6342 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 1.4563 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 2.2684 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 -0.4367 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.6391 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 0.8498 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -0.5263 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10824187 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 65 160 146 111 140 23 85 68 11 159 81 125 144 105 91 44 36 103 133 9 16 77 69 24 128 56 99 156 126 93 138 109 57 110 148 141 98 115 121 135 116 106 31 131 14 134 130 132 19 25 88 94 100 49 7 38 152 119 139 59 157 67 117 153 50 53 42 155 64 48 145 33 90 32 92 124 123 37 122 150 147 149 95 151 28 142 129 43 61 158 143 87 17 97 39 136 127 6 60 154 45 40 96 35 83 13 112 79 15 8 30 20 70 86 2 10 120 51 104 66 114 63 41 62 76 27 21 22 5 54 101 26 118 58 102 80 52 71 72 47 46 107 29 18 55 78 75 113 34 84 137 89 82 108 4 74 12 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.28 10 -0.15 11 -0.29 12 -0.15 13 -0.28 14 -0.15 15 0.08 16 -0.15 17 0.14 18 0.14 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.53 34 0.45 4 0.06 5 0.14 6 0.05 8 0.59 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 donor 3 13 17 18 hydrophobe 5 1 6 7 9 10 rings 6 7 9 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 6 > <PUBCHEM_CONFORMER_ID> 00A529FB00000001 > <PUBCHEM_MMFF94_ENERGY> 26.7889 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.552 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18337674221263008203 10411042 1 17617942426642045386 11089746 13 18342735234546461912 11471102 20 18413392029506730842 12236239 1 17775282746950212879 12596602 18 13407082491936023805 12969540 114 18188474840318493919 13103583 49 11963392904365493071 13167372 99 18340770321685109985 13740256 8 9871458825462506377 13785724 45 17688304590866379058 1420 369 9079118869055292057 14251757 5 17558250280352544135 14252887 29 12107777498048417336 14350574 20 10952048952861224043 14455015 7 10952050074364516541 14528608 73 18272646857665906965 15048467 5 18186524328165597028 15188451 53 14418430935817958897 15196674 1 18338801220486124403 17780758 139 11818994076733896357 17834072 33 17988921193490499269 17834072 8 18342746221521029300 193927 3 11527948997658778307 200 152 17703790319148023731 20281389 69 17967248706546890957 20645477 56 18040713671516127391 20645477 70 18272374126720923902 21150785 3 14045741565087998864 212847 35 18334297574030935856 21421861 104 17677035860034231554 21521721 280 11242263956929756974 21709351 56 18337670927022995015 22289505 5 18343586226782432180 23402539 116 18201998841560677869 23402655 69 18344143696294169991 23559900 14 18272933864528814152 2767999 5 18260824899959244301 2838139 119 18411134740841236653 293599 30 18408042909642936099 29717793 49 17418100892724577844 335352 9 18411420614333638846 351380 3 9295287227353001369 3545911 37 18408608076110660163 4072396 5 18411972543290410202 4325135 7 18341612651414805095 5104073 3 18260264187230240754 542803 24 16370729244282353447 59682541 52 17631748066654059236 59755656 215 18411424977724986470 59755656 520 18113894979354718931 6328613 192 18261683674560228980 633830 44 17750795635378871722 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 14.92 1.85 0.8 11.88 0.1 -0.17 -7.61 -2.44 -0.06 0.11 0.9 -0.01 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 749.099 > <PUBCHEM_SHAPE_VOLUME> 198.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026748: 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran
