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 CHEM059986: 4-Acetyl-3-hydroxy-2-propylphenyl (dimethylamino)methanethioate
2801555 -OEChem-09192600583D 38 38 0 0 0 0 0 0 0999 V2000 1.9123 0.3505 -1.2914 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -1.5603 1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 0.1246 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 2.0479 0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.7668 0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -1.8234 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -0.6319 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -2.9534 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 0.3931 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -0.5587 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 0.5395 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 1.4914 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 1.5645 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -4.1466 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 0.6382 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 1.1653 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 1.3801 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -0.2768 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.4892 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.5519 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -2.1907 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -3.2831 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -2.5980 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 2.3037 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 2.4392 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -3.8632 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -4.5567 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -4.9382 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 -2.4029 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 1.2694 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 2.4364 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 0.9450 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 -0.7711 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 0.1955 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 -1.0394 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 2.2778 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 1.9405 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 0.7820 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2801555 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 22 66 44 49 62 65 47 8 45 40 32 42 29 53 6 18 14 51 10 31 69 59 38 34 71 35 3 57 27 33 20 48 55 63 70 12 68 11 54 37 7 46 58 30 1 24 43 21 19 56 26 23 67 41 13 9 61 5 52 39 16 64 50 60 36 28 17 15 4 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.24 10 0.08 11 0.09 12 -0.15 13 -0.15 15 0.42 16 0.77 17 0.06 18 0.3 19 0.3 2 -0.53 24 0.15 25 0.15 29 0.45 3 -0.57 4 -0.57 5 -0.66 6 0.14 7 -0.14 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 14 hydrophobe 1 2 donor 1 3 acceptor 6 7 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 9 > <PUBCHEM_CONFORMER_ID> 002ABF9300000002 > <PUBCHEM_MMFF94_ENERGY> 51.4761 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18261114084191248141 11578080 2 15866026855672389102 11680986 33 18188785924673285007 12119455 92 18060418014738667085 12500047 106 18269834392953290120 12592029 89 18338517443750165946 12633257 1 18267850848286496344 12788726 201 17690845978981300470 12839892 36 18335703900874417195 13004483 165 17334762575811323182 13140716 1 18117572923127359321 13380535 76 18260832592256246759 14178000 29 11025803101920267017 14178342 30 18264225719704997931 16945 1 18261128369637661677 17804303 29 18260271875459187052 1813 80 15285638768467608310 18915476 22 18120355589340643711 19784866 170 18187369792177251045 204376 136 18412262865108303700 212916 134 18200857565876696328 21452121 103 18191023409461180001 21731228 192 18340488971046023354 22182313 1 17751080202758409797 23402539 116 18342728641793080237 23419403 2 17754442461480976983 23559900 14 18115601326510547718 257057 1 17114655779526243582 2748010 2 17824268090449397261 4072396 5 17894906317770393981 465052 167 17168440349477839641 4663303 62 18194118512669874575 56616090 284 9799422147783967372 58807428 26 18410008853645170818 59755656 215 18262520264825863215 633830 44 17989208144271340252 7364860 26 18267305318045142151 81228 2 17760914539278058986 84936 31 17844521102664368238 9862522 239 18188474835395636039 > <PUBCHEM_SHAPE_MULTIPOLES> 372.27 8.55 3.16 1.17 0.61 4.43 -0.04 -5.22 -2.39 1.76 0.19 0.12 -0.27 1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 745.988 > <PUBCHEM_SHAPE_VOLUME> 221.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM059986: 4-Acetyl-3-hydroxy-2-propylphenyl (dimethylamino)methanethioate
