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 FDB000857 (2-Methoxy-4-vinylphenol)
332 -OEChem-09042100593D 21 21 0 0 0 0 0 0 0999 V2000 -2.2429 -1.0307 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 1.7449 -0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -0.1506 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -0.2777 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 -0.9106 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 1.1151 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 1.2423 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.8752 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -0.8104 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -2.4475 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.3501 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 -1.9899 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 1.8639 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 2.9611 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -1.7801 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -2.7873 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -2.8072 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 -2.8860 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 2.7067 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.9381 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 0.5919 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 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 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 332 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 4 3 1 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 0.28 11 -0.3 12 0.15 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 20 0.15 21 0.15 3 0.03 4 0.08 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 11 hydrophobe 1 2 donor 6 3 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> 3 > <PUBCHEM_CONFORMER_ID> 0000014C00000006 > <PUBCHEM_MMFF94_ENERGY> 38.629 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18408036325225898182 12138202 97 18264203617154407463 12716758 59 18196656194386775302 13024252 1 16153721872655672728 13380535 76 18197774397385266999 14128692 85 18337677524177040460 161256 15 18124595537852562000 16945 1 18338510816430868704 193761 8 18266457787858981721 20588541 1 18198906911583774452 20645477 70 17616802675845312543 20871998 184 18273497874869918974 20871998 22 18196092363664527426 21040471 1 18122620557107547240 21501502 16 18338523052713664620 23235685 24 18196646294170848260 23552423 10 18188209913428722612 23559900 14 18270678650854678502 241688 4 18336825385253776929 2748010 2 18339913926316977484 6333449 129 18341046324646248616 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 4.29 2.22 0.62 2.9 0.09 0 1.53 0.34 -1.7 0.01 0.08 0.01 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 444.524 > <PUBCHEM_SHAPE_VOLUME> 123.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB000857 (2-Methoxy-4-vinylphenol)