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 CHEM024817: 5-Deoxymyricanone
21637794 -OEChem-03242316373D 49 51 0 0 0 0 0 0 0999 V2000 -2.7039 -1.6336 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 0.5964 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.5497 1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -2.9679 -1.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 3.5502 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 3.0257 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 3.4837 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 2.2207 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 2.1124 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 0.0105 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -1.2839 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -0.3121 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 1.2805 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -1.8061 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -1.3573 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 0.9494 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 1.9673 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 -1.0298 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -0.4369 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 0.6992 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.5853 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.0269 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -3.4224 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -1.9194 2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 0.3358 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 3.0203 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 4.5978 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 2.4159 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 3.8772 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.9359 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 4.1063 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 2.8919 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 1.6032 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 -0.0723 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 0.1553 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.1369 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -2.0510 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 1.0175 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 2.8456 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -0.0980 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -3.6760 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -4.3765 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -3.8427 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -2.9258 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.2104 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -1.8911 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 0.2849 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -0.6217 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 1.1424 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 6 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 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21637794 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 5 4 10 6 9 11 7 3 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.06 11 0.14 13 0.45 14 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.57 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 7 0.14 8 0.06 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 14 15 18 21 22 23 rings 6 9 12 16 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 3 > <PUBCHEM_CONFORMER_ID> 014A2AA200000001 > <PUBCHEM_MMFF94_ENERGY> 102.4341 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.451 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18201998841798198016 10366900 7 18262530169189733170 10675989 125 16898473115019291975 10871710 139 17979634864116194462 10906281 52 18263383416499389437 10967382 1 18410292488874152884 1100329 8 16752965962080988254 12035759 4 17910661387473079783 12156800 1 14210462902169115188 12293681 4 16539890963573563006 12403259 226 17907016175266179103 12403259 327 17385718123302069178 12422481 6 18118988003509023859 12539773 59 17197434625420408942 12633257 1 17831862347941589232 12645989 146 18198059179714415798 13122387 1 17762616192609808172 13140716 1 18264766739212657336 13402501 40 18266176141383902304 13583140 156 17605253113226818874 1361 2 18412819192844724807 13965767 371 18197753636151363472 14026960 21 18410858776101767050 14178342 30 17115782774597434320 14223421 5 18121217584744801020 14725015 67 18046332042462925392 14790565 3 18119823644572528908 15403338 16 17242146016539604073 15685185 35 16807870999998912252 15840311 113 17557723374049169513 19591789 44 18194409024204840004 1979834 28 18412830183259886129 19930381 70 18267300941546989149 20510252 161 17831023429375775657 20600515 1 17531825549401897837 20681677 76 17977378344080657855 20775438 99 17327692295280302365 20905425 154 18122066399437490868 22113638 7 18266170811076761380 23419403 2 17968363564541111845 23559900 14 18336831892245190155 238 59 17690806035695413420 2748010 2 18266451027875577844 3493558 16 16623218642539057177 350125 39 18412823577948181690 3524813 1 18343576318366649288 44154327 71 18408606993673575484 6287921 2 18129385908193406887 81228 2 17756168699426722799 9709674 26 18266182734132789171 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 7.22 4.78 1.26 3.07 1.06 -0.3 0.52 -2.49 -1.94 1.63 0.07 -0.46 0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.27 > <PUBCHEM_SHAPE_VOLUME> 272.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024817: 5-Deoxymyricanone
