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 CHEM005895: GUAIOL ACETATE
72054 -OEChem-10091908163D 62 66 0 1 0 0 0 0 0999 V2000 2.2790 1.5911 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9839 0.2017 -0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 1.4273 0.2296 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0336 -0.3189 -1.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.6817 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5751 0.0887 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 2.2160 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 0.2921 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 2.6094 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 1.4360 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 -1.4798 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 0.5863 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 0.5549 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 0.2109 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -2.0919 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 0.7932 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -2.1087 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 0.7777 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 0.2193 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 -3.4867 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 1.2372 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -3.5036 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 1.2219 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -0.3891 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 0.8472 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -4.1925 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 1.4516 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 -0.3660 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6205 0.2537 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9024 -0.8678 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 0.8726 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1817 -0.7656 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 0.3679 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 2.6327 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 2.6508 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -0.6421 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 0.2179 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 3.5008 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 2.8181 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 1.4804 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 2.3417 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 0.1716 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -0.7252 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -1.5764 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 0.6050 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -1.6555 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 0.5743 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1750 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -0.1018 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -4.0235 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.4071 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -4.0548 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 1.3792 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -0.8608 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 1.3252 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -5.2785 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 1.7931 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -1.8923 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9386 -0.1961 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 1.3603 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0372 -0.4623 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4257 -1.7277 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 27 2 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 31 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72054 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 57 32 23 54 24 7 28 21 40 62 42 35 31 27 76 69 61 56 12 33 66 34 47 77 68 71 10 36 19 53 14 67 8 49 48 44 5 70 15 52 73 43 74 37 78 39 17 22 79 6 59 46 58 11 55 13 41 45 80 72 50 38 26 16 65 64 3 51 60 29 63 2 18 30 75 20 4 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.57 10 0.27 11 -0.14 12 -0.14 13 0.57 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.08 3 -0.81 30 0.14 31 -0.15 32 0.28 4 -0.8 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.37 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.35 60 0.15 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 5 2 28 29 30 32 rings 5 3 5 7 8 9 rings 6 11 15 17 20 22 26 rings 6 12 16 18 21 23 27 rings 6 19 24 25 28 29 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001197600000001 > <PUBCHEM_MMFF94_ENERGY> 133.2734 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.776 > <PUBCHEM_SHAPE_FINGERPRINT> 10319688 140 18059298639241205374 10673678 19 17968953022706097460 10674148 151 15770058350522742836 11135926 11 18341317946910226718 11475781 23 17386558056319012005 11578080 2 17973437707803956964 11719270 70 18334573547154664042 11963148 33 18335974358986090362 12166972 35 11674874489699172767 12730499 353 18410575084979837050 12788726 201 17275110483727233041 12977781 61 16664551582450451302 13073987 5 18342459193373547225 13533116 47 18271525308561220955 13835254 42 18339644421620583205 14118638 360 18343301427791308321 14617045 38 18413108377034368099 14863182 85 18410577284335369494 15183329 4 17131829851290240909 15419008 42 17606377879731560847 15439362 3 17982164831914875752 15483637 11 18195807603502896887 15537594 2 18202559588359478415 1577012 14 17561365055328279739 15849732 13 10737283554759089264 16990366 60 17900817150849195234 17492 89 18124315999906368166 17909252 39 18267306417588665522 18365409 1 18196372739530797558 18608769 82 18188493588104208251 19315092 285 17987236625660285378 19319366 153 18412258445977716918 20771845 171 18040725762355507110 21033650 10 16517097190213774925 21344244 181 17774737402448157438 21344244 246 18270126683217542758 21521721 280 18200873002105722376 21623969 137 18335138691904912947 22149856 69 18336563637879385353 22224240 67 18271236222918143488 22956985 138 17899965038296348986 23516275 137 16915969359499701431 23559900 14 17967534533195657423 24771750 20 17826525645187866053 249057 3 8430313541373262176 25222932 49 18201714111167991279 25269216 80 16443930296960999347 3178227 256 18342453785703890280 32027 91 17609200265676550179 335507 130 18114748231106808223 345986 75 17489584503312200353 34797466 226 17458070374410167269 394071 54 17847064406487886001 404807 78 17969514877353115987 4073 2 18200310060778781707 4093350 32 17346888827296997231 4340502 62 18408881845837024382 437795 51 18411985762408638207 46194498 28 17749393671885171229 5104073 3 18129664072045887809 513532 50 17095807629349326858 57359948 33 17968089764623473389 5912855 24 18128542552842767497 6371009 1 11314305044923089095 70251023 43 17914908539104135070 > <PUBCHEM_SHAPE_MULTIPOLES> 636.84 19.26 3.23 1.59 37.41 4.19 -0.26 -2.32 1.62 -5.35 0.28 -0.18 -0.22 1.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 1412.401 > <PUBCHEM_SHAPE_VOLUME> 339.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM005895: GUAIOL ACETATE
