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 CHEM024595: O-Methylsterigmatocystin
10871462 -OEChem-03252312293D 39 43 0 1 0 0 0 0 0999 V2000 -3.9462 0.9068 0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -0.9011 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -1.4937 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 3.3754 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.9211 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 0.4879 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -1.3161 0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2248 -0.5149 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9205 -0.2106 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 1.0081 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -0.2597 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 -2.1051 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 0.9474 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 2.2124 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 2.1801 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -1.8278 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.9021 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -0.4323 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -1.5549 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.5754 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -2.8312 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -1.8529 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -2.9789 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 3.9303 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 0.9830 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -1.9361 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 -0.7353 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -2.8083 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 3.1543 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 -2.2321 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 -3.7148 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -1.9810 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -3.9721 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 4.3254 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 3.1884 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 4.7539 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 1.9477 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 1.1250 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 0.2915 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 17 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10871462 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.08 11 0.08 12 -0.29 13 0.09 14 -0.15 15 0.08 16 -0.07 17 0.4 18 0.09 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.57 6 -0.36 7 0.28 8 0.56 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 5 2 7 8 12 16 rings 6 18 19 20 21 22 23 rings 6 3 11 13 17 18 19 rings 6 9 10 11 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00A5E2A600000001 > <PUBCHEM_MMFF94_ENERGY> 103.6347 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.558 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18113902680272869370 10616163 171 18269276755326242422 10622 236 17772444997898085687 10693767 8 18130224973142069382 10967382 1 18410295843375375978 1100329 8 18050286170187289080 11045515 52 18261106353387441053 11135609 187 18119247508868873324 11578080 2 17459743718779006252 12403259 226 18268423547725735840 12553582 1 18410575106338655035 13004483 165 18266167349543727443 13140716 1 18267029349427079651 13224815 77 18342166739885395554 13544653 18 18407764737422197115 13583140 156 14189010008149782666 13690498 29 18051431569299098910 138480 1 14375629743049046833 13911987 19 18116166643512870412 14178342 30 17903620905488649442 14223421 5 18267863878958289530 14576447 43 18270955859937301999 14767858 380 18264498445759370140 14787075 74 18334015016622337378 14790565 3 18193567881105313652 15196674 1 18411139086909978642 15537594 2 18342188781731515363 15927050 60 17476083900508518524 16087824 20 18122061997603206837 16728300 4 15153905953520180690 17349148 13 18040998406462803498 17492 89 18266179422470807234 1813 80 17822297859579463637 19141452 34 18200313204663044513 19591789 44 17255980381257371858 200 152 18343860039627105619 21033648 29 12974176263205092316 21267235 1 18341057380230081491 21421861 104 17971755476018427658 21634736 98 18126279976797315423 21641784 216 18041858228840253388 221490 88 18120375616815771187 23402539 116 18412539907858145358 23559900 14 18124308303741536450 2871803 45 18409445882084972562 335352 9 17978511936078703221 34934 24 18337952294831101985 350125 39 18337956671940944138 352729 6 17185592421253971081 46194498 28 17677041473376827599 463206 1 18410576231504334123 5104073 3 18339644434246087810 7164475 11 18264488391262100142 9709674 26 18337962173103662058 9981440 41 17329421161150428569 > <PUBCHEM_SHAPE_MULTIPOLES> 479.27 8.99 3.84 0.89 0.31 2.19 0.24 -4.58 1.76 -1.1 0.64 0.27 0.04 -1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1099.47 > <PUBCHEM_SHAPE_VOLUME> 247.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024595: O-Methylsterigmatocystin
