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 CHEM030166: Guaioxide
12302135 -OEChem-03252300593D 42 44 0 1 0 0 0 0 0999 V2000 0.7809 -0.7175 -0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -0.6290 0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3355 0.4027 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3524 -0.2594 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 0.4221 1.0277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0876 -1.9461 0.1836 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0315 -0.4304 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.8871 0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6764 -0.1057 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -1.5024 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 1.9212 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 2.3316 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.6194 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.7755 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 0.2359 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 2.7847 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.3402 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -1.1581 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 0.3491 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.3487 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -2.6805 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 2.0553 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -0.1496 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.5431 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -1.4394 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 -2.1901 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 2.3752 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.3966 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 3.4286 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 1.9915 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 -3.5125 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -1.9588 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -2.9389 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 -1.6236 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -2.3771 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -2.3920 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 1.1207 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 0.5231 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.4451 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 2.5238 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 3.8360 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 2.6973 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12302135 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 5 11 13 3 10 16 6 15 14 17 2 8 4 7 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 2 0.28 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 3 7 14 15 hydrophobe 5 1 2 4 5 7 rings 5 2 3 6 9 10 rings 7 2 3 4 5 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00BBB73700000001 > <PUBCHEM_MMFF94_ENERGY> 62.6097 > <PUBCHEM_FEATURE_SELFOVERLAP> 26.818 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18187649162366681625 10863032 1 18189341169165097228 10967382 1 18050005785673407187 12423570 1 18198333164008705328 12524768 44 18267297832064500459 12716301 132 18264476291827661233 13140716 1 18123188171389963312 13380535 76 17761205519064615143 144361 1 18196111033955844080 14817 1 18261664904966959287 15490181 8 17474964124998140984 161256 15 18339365291473736072 16945 1 18410851105089404496 19868273 325 18265055910501607167 20511035 2 17902209136352047859 20588541 1 17835237844497082385 20645476 183 17679307360187422698 21501502 16 18337395950315952616 21524375 3 17975405824668427621 22344851 262 17837775891048768531 22802520 49 18341895134669346570 2334 1 17762617691141781937 23388829 49 17118876787580079023 23419403 2 15548471593969639651 23552423 10 17980761863292324719 23559900 14 18054219931224923210 241688 4 18265055919102110857 25 1 17763457314578441701 2748010 2 18267861696624578488 3060560 45 17906425772172062901 430814 3 17533502226950350232 7364860 26 17695075787233071801 7832392 63 18123475140109880067 81228 2 18335125523461362785 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 3.7 3.02 1.16 0.88 0.84 0.04 -0.65 -0.36 -1.34 -0.65 0.22 -0.14 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 680.022 > <PUBCHEM_SHAPE_VOLUME> 185.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM030166: Guaioxide
