Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB010987 (2-Methoxyxanthone)
71034 -OEChem-09042105043D 27 29 0 0 0 0 0 0 0999 V2000 -0.7238 -1.5816 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 0.7702 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 2.5050 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 0.5771 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -0.8174 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 1.2844 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 1.0297 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -1.7519 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 0.2123 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 1.2864 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -1.1758 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 0.5897 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 -0.8054 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -0.1226 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 2.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -2.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 2.3725 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -2.5959 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -1.8666 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 1.1344 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -1.3446 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -0.7323 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 -0.7322 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 0.4912 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71034 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.17 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 4 0.09 5 0.09 6 0.08 7 0.08 8 0.4 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 1 4 5 6 7 8 rings 6 4 6 9 10 11 14 rings 6 5 7 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001157A00000001 > <PUBCHEM_MMFF94_ENERGY> 60.1143 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410852136013645109 10616163 171 18412265068622114615 10967382 1 18410575067625848903 11132069 177 18411979156727363657 11401426 45 18411696599429443839 11471102 20 18410852148719082135 11806522 49 18338232773423112991 12032990 46 18410860970861495811 12236239 1 17821446868155947692 12403814 3 17603301540443431597 13140716 1 18266746959543557793 13214271 11 18413105069846292391 13221675 6 18411699885058417255 13288520 33 18412829079648138238 13380535 76 18409731759355799282 13862211 1 18410849984256252230 15196674 1 18410575050303515943 15442244 35 18122061996700516242 15536298 74 18342459201451700806 16945 1 18122344567004455623 17804303 29 18341614853651606073 18522853 276 18412545418200822953 200 152 17988922275395100203 20510252 161 18271807856831363041 20645477 70 18271243811598283078 21029758 11 18342452664775311329 21029758 27 18188215402528925741 21267235 1 18410582811557521547 21421861 104 17897159109463146882 21501502 16 18267867172749858226 221490 88 18191593162262918787 2297311 6 18271818908372844860 2334 1 18410573998463802827 23402539 116 18343013415193625038 23402655 69 18341888550801123125 23463225 33 18408603660340850351 23557571 272 18272941517844089318 23559900 14 18341047403163256750 2748010 2 18411418397613536199 2871803 45 18335980895967655070 3312278 4 18411420600736521761 335352 9 18050285860612118519 34934 24 18409724028725636479 3545911 37 18410857650614353743 4214541 1 18410855434379710369 474 4 17096376214537328380 4990 188 18060147518204494374 5104073 3 18410292467288475962 537710 114 18409736174518739741 53812653 166 18342735234419855073 69090 78 18272085010970681951 7364860 26 18197214973885131065 8809292 202 18188212125474257787 9709674 26 18411143523669698302 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 8.65 1.9 0.6 4.22 0.21 0 -0.29 0 -0.53 0 -0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 744.762 > <PUBCHEM_SHAPE_VOLUME> 175.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB010987 (2-Methoxyxanthone)
