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 CHEM027662: Flazine methyl ether
131751427 -OEChem-09042105253D 38 41 0 0 0 0 0 0 0999 V2000 -2.2403 0.3925 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -0.7337 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 4.2514 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 3.0444 -0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.3365 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 2.1924 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -0.1388 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -0.4263 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -1.8506 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -2.3901 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.1640 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 0.6436 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 1.4678 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -2.7322 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -3.7681 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 1.9179 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -4.1126 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -4.6207 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 2.6371 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 0.8805 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 2.2557 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -0.1156 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 3.0779 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 -1.6999 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -1.4360 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 0.4710 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -2.3511 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -4.1645 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 -4.7944 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.6422 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -5.6963 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 2.9044 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 -0.8822 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 0.3660 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 5.0273 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7827 -1.2320 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -2.4955 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 -2.1420 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 35 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751427 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 6 11 2 9 5 8 7 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.28 10 -0.15 11 0.36 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.04 21 -0.15 22 0.46 23 0.63 24 0.28 25 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 35 0.5 4 -0.57 5 0.03 6 -0.62 7 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 3 4 23 anion 5 1 13 19 20 21 rings 5 5 7 8 9 10 rings 6 6 7 8 11 12 16 rings 6 9 10 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 14 > <PUBCHEM_CONFORMER_ID> 07DA5E0300000001 > <PUBCHEM_MMFF94_ENERGY> 50.0168 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.157 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17333899424749701120 10090160 65 18265047110520007389 10319926 262 16390967616210074946 10411042 1 17905612099038912859 10622 236 17987491816170796447 1100329 8 18410856594806954842 11056379 131 16827005357351729262 11069576 57 18269815615383088431 11135926 11 18338791347232095415 11719270 70 18338503253024985673 12107183 9 17838066905807779321 12553582 1 17688306781404330611 12839892 36 18338780312611916088 12969540 37 18335420106367245311 13004483 165 17182215825355570347 13009979 54 17700982041511497875 13052359 8 17833550472026369120 13140716 1 18267306610792952912 138480 1 18193842535520256456 13911987 19 18046631380652420445 14787075 74 17986114234773689553 14790565 3 17978235181740919341 14863182 85 18190754209284710837 14866123 147 18050851310795584178 15042514 8 17617664697292450520 15705408 1 18337398140881195676 15927050 60 18340492287372790326 16087824 20 16896244906950643777 16993438 75 17612027484092757715 17138139 8 17484504987273056335 17492 89 18339359670058118099 19141452 34 17692813692736056617 19319366 153 18197486540556594967 19591789 44 18266188399236298434 20028762 73 18271803574949468038 20286276 3 18338240350025082337 20600515 1 17552922823522372357 20775438 99 17687132645174040021 21796203 349 17834435282444867651 221490 88 18264216824506078491 2255824 54 18339084795881145270 23366157 5 18187933828530590336 23379529 103 17335908880739018007 23559900 14 18266730286717923913 3091708 16 9043790448169251824 314173 41 17979928107134575295 352729 6 18121788493383540992 4409770 3 17543909465332027638 463206 1 17903084339281995683 5312544 6 18338514239514412111 53777708 50 18342462483144474689 5486654 2 18122909995328463517 7364860 26 18337958874579009768 9709674 26 18335426716817487395 9981440 41 18337390568548202488 > <PUBCHEM_SHAPE_MULTIPOLES> 460.47 8.39 6.21 0.67 12.09 0.04 0.02 -3.61 0.96 -7.05 0.37 0.3 -0.11 -1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1037.21 > <PUBCHEM_SHAPE_VOLUME> 244.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027662: Flazine methyl ether
