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 CHEM020838: Methylchromone
66569 -OEChem-10091915083D 20 21 0 0 0 0 0 0 0999 V2000 -0.2878 1.8654 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -2.0531 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 -0.4825 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 0.2297 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.8769 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.4499 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 1.2697 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 1.4832 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -0.1138 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 -1.0510 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.3055 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -2.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 2.3236 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 2.3592 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 0.7820 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 -0.7006 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 -0.7000 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -1.7985 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 0.6109 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66569 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.16 10 0.14 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 19 0.15 2 -0.57 20 0.15 3 0.09 4 0.08 5 -0.12 6 0.47 7 -0.15 8 -0.15 9 -0.07 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 1 3 4 5 6 9 rings 6 3 4 7 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001040900000001 > <PUBCHEM_MMFF94_ENERGY> 29.5382 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.326 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410574006647406118 11206711 2 18264209110438769061 11471102 20 18410288099596865981 12032990 46 18409737257093084851 12423570 1 16670239243977781612 12524768 44 18412831265370020350 12897270 3 18410856585641708500 13380535 76 18411416224033335478 14325111 11 18410575046140534369 16945 1 18410575080547550624 17844478 74 17968104109698105585 193761 8 17690280829898543521 20201158 50 18410291406394701066 20588541 1 18411703200788903015 20871998 184 18201722894133401119 21040471 1 18338517430759515328 21501502 16 18412262873808858590 2334 1 17978229687960354338 23402539 116 18270949185657967671 23402655 69 18341603803212398365 23463225 33 18408322172637486826 23552423 10 18261113040503489772 23559900 14 18198909116073388870 2748010 2 18050849111007515364 5084963 1 18129938966668281963 528886 8 18411695525845946994 53812653 166 18200026382177958256 63268167 104 18411703187962121113 7364860 26 18343585174747611680 8809292 202 18261117391279474274 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 4.5 1.86 0.6 0.74 0.06 0 0.25 0 0.02 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 513.52 > <PUBCHEM_SHAPE_VOLUME> 128.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM020838: Methylchromone
