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 CHEM043230: 4-methyl-6-(2,4,4-trimethylpentyl)-2H-pyran-2-one
18970429 -OEChem-10101914583D 38 38 0 1 0 0 0 0 0999 V2000 -1.1973 0.9444 -0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 2.6735 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 0.0172 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -0.6370 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -0.1408 0.8686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4445 -0.8632 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -0.8256 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 0.2066 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 1.4049 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -0.3823 2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.4527 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -1.3087 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -0.8057 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 1.4667 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 0.5134 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -1.8108 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -1.7314 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 -0.4119 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 0.9410 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -0.6351 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -1.9494 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 -0.9089 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 -1.8404 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -0.3845 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 0.8502 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 0.6654 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 -0.7565 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 2.0407 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 1.3576 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 1.9330 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -1.4524 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 0.1070 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 0.0210 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -2.3794 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.9268 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -2.3895 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4623 -1.3340 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -2.5043 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18970429 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 61 30 11 1 49 25 45 3 13 56 20 34 57 24 10 66 14 23 31 44 48 41 2 53 5 35 43 16 32 62 26 9 55 18 54 47 6 15 42 27 46 33 40 12 52 39 51 60 50 36 21 19 63 8 65 29 17 28 37 64 58 7 38 22 59 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.23 11 -0.06 12 -0.15 13 -0.14 14 0.71 15 -0.14 16 0.14 2 -0.57 34 0.15 35 0.15 6 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 10 hydrophobe 1 2 acceptor 4 3 4 5 6 hydrophobe 4 3 7 8 9 hydrophobe 6 1 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0121773D00000004 > <PUBCHEM_MMFF94_ENERGY> 48.1639 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.518 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18336539439411419757 11543360 7 18411704304827665154 11615757 297 17312819389947105734 12119455 92 14562525197979529394 12173636 292 18339073796522719597 12186901 62 18342457015376358447 12236239 1 17822005406545115718 12916748 109 18408328795556334490 12932764 1 17489008423237955735 14252887 29 14261363474527501462 15309172 13 15285363911776947010 17802600 8 18187640327909279676 17834072 32 18192149283387716189 1813 80 14476974410304581304 18186145 218 16805608027824717762 18222031 100 18056465374307577959 19107657 47 14995997744577527780 19422 9 18187076209418772810 19433438 38 18060139834392138958 1986462 14 18343023267853766247 200 152 16443337689535680119 20300324 65 18408040731915032569 204376 136 15574722408460291490 20510252 161 18343585135791907649 20645477 70 16773525382575487318 20871999 31 18343018882845209169 21524375 3 17240482516088263994 22094290 60 18413670223059920507 2297311 6 18343029912342343959 23175994 123 16774082868670884424 23402539 116 18408878559759755798 23557571 272 18272932730641733984 23559900 14 18056762035834927822 23598291 2 17896308117585956738 312423 11 17895752898399744387 3268164 11 18410283714345514973 474 4 17386853992276742708 4990 188 18412829092438386926 5281201 14 18202292394228096188 57096353 35 17967810569936922399 58051976 378 18410291432397055318 6049 1 17703778241446845177 633830 44 17096102268242251958 7615 1 17604972746377596409 77492 1 17821725001025700939 77779 3 18411700967764696278 7832392 63 18335985246996632708 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 9.28 1.77 1.25 2.79 0.94 0.54 -0.83 -2.11 -1.99 -0.24 1.08 -0.28 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 632.758 > <PUBCHEM_SHAPE_VOLUME> 189.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043230: 4-methyl-6-(2,4,4-trimethylpentyl)-2H-pyran-2-one
