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 CHEM020720: Tolycaine
72137 -OEChem-10091915033D 42 42 0 0 0 0 0 0 0999 V2000 0.9147 -0.7002 1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 2.7377 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 1.7656 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -0.2192 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -0.8744 -0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -0.9500 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -0.3719 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 1.1954 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.8270 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -0.7930 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -1.8260 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 1.9754 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -1.9569 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 0.4462 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.8797 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 0.5234 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -3.3002 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.6394 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 1.6821 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 4.0122 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -2.0267 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -0.5840 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 0.1247 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 0.0642 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 1.6498 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 1.3404 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -1.1797 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -2.3276 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -2.3873 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 -1.8918 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 2.9617 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 2.1585 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 1.4773 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -2.7754 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 1.4711 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -3.3751 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 -4.1090 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -3.4768 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 -0.5800 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 4.7464 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 3.9730 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 4.3112 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72137 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 30 25 27 32 33 7 9 19 15 12 21 26 5 16 23 18 22 10 8 29 28 11 6 3 14 20 17 13 24 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.12 13 -0.14 14 0.09 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 0.63 2 -0.43 20 0.28 27 0.37 3 -0.57 34 0.15 35 0.15 39 0.15 4 -0.81 5 -0.55 6 0.33 7 0.27 8 0.27 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 10 13 14 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 000119C900000001 > <PUBCHEM_MMFF94_ENERGY> 73.595 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335973216692671837 11132069 177 18263075664226738721 12107183 9 17541093165788862858 12173636 292 18338510820741472149 12403259 226 18342455941734780616 12633257 1 18201731604258102938 12969540 114 18263060190203396447 13140716 1 18336558221371846811 138480 1 15527989453069955940 14081887 123 18337660996968994192 14251751 93 18265050241466737522 14787075 74 17825666930695012200 14790565 3 18339929195638520977 14955137 171 18263662804201213379 15196674 1 18410856589768026589 1813 80 17458903854835311764 19930381 70 17907293604652910664 20510252 161 18341332180700773337 21029758 11 18339072809223560271 21267235 1 18334869341547343867 21652331 79 18411698824518110184 22182937 141 18127977403523068985 2297311 6 18338250309500490598 23175994 123 17274827926186836562 23402539 116 18413385436880014703 23557571 272 18337960085822896062 23559900 14 18412543228305669550 23845131 108 17690011033571882009 2838139 119 15410060548255004819 350125 39 18193841444366435235 5104073 3 18412546539314265346 6287921 2 17623285383031676008 7364860 26 17834678580031568561 81228 2 18187940451485938967 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 8.59 3.68 0.91 8.36 2.55 0.08 -2.45 0.45 -1.82 -0.07 0.37 0.12 1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.297 > <PUBCHEM_SHAPE_VOLUME> 225.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM020720: Tolycaine
