Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
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 FDB012392 (1-Methoxy-4-(2-propenyl)benzene)
8815 -OEChem-09042105553D 23 23 0 0 0 0 0 0 0999 V2000 -3.1554 -0.1779 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -0.2921 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.3334 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.4508 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 0.9051 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -0.2150 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -1.4122 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 0.9439 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 -0.0449 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 1.0787 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 0.9986 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -1.3231 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 0.3657 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -2.3898 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 1.8147 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.3179 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 1.9064 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.7438 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 1.4259 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 1.8255 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.9243 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.1435 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 1.7218 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8815 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 0.28 11 -0.3 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.14 22 0.15 23 0.15 3 0.28 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 11 hydrophobe 6 2 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0000226F00000001 > <PUBCHEM_MMFF94_ENERGY> 31.416 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 17385729109781114268 10857977 72 18333734636582491370 11031198 65 16917071070703697412 11062470 55 18130788953628580289 11132069 177 18408886234860908821 11401426 45 18335132099224825197 11543360 7 16128363883429459709 11769659 78 13695880262968148769 12119455 92 17703784804272833286 12251169 10 18260826029593717200 14325111 11 18411702071212549702 15775835 57 18408319995331778170 16945 1 18187091645557439383 17846911 113 18411976953530622552 18186145 218 17988092092513218252 19026448 5 16200154244649495375 20528008 55 18341890805405732696 20645464 45 18272089413654856766 20871998 184 18199192969217269846 21293036 1 11455884767469129714 21501502 16 18120655996274926580 22485316 2 11891333170790416240 23235685 24 18409445869189189927 23402539 116 18342164570731472541 23402655 69 18265602188452581349 2748010 2 17899982629679779711 369184 2 18335975433027665350 53812653 166 18412542098175389425 6333449 129 18271519896348429718 7364860 26 18197215837242272150 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 6.3 1.38 0.79 1.25 0.21 0.03 -2.51 -1.59 -0.28 -0.05 0.29 -0.04 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 447.815 > <PUBCHEM_SHAPE_VOLUME> 129.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB012392 (1-Methoxy-4-(2-propenyl)benzene)