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 FDB029697 (2-(2',3'-epoxy-3'-methylbutyl)-3-methyl furan)
6428926 -OEChem-10012103343D 26 27 0 1 0 0 0 0 0999 V2000 2.5760 1.0256 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -1.3079 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.1469 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 0.8633 0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1855 0.6408 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -1.4264 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -0.1405 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.0496 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 0.5851 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.5140 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 2.0141 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -1.6428 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 1.5354 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 0.0373 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 1.6223 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -1.8557 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -2.1557 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -1.3145 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -0.8876 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -0.3736 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 0.8316 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -0.4912 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 2.5114 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 2.1514 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 2.5169 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 -2.7017 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6428926 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 11 10 5 2 8 3 4 9 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.3 10 -0.15 11 0.18 12 -0.01 13 0.1 2 -0.28 22 0.15 26 0.15 3 -0.04 4 -0.05 5 0.28 6 0.09 7 0.09 8 -0.04 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 3 6 7 hydrophobe 5 2 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 006218FE00000001 > <PUBCHEM_MMFF94_ENERGY> 13.8951 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12251169 10 18408881841246495552 12382932 28 18340759365086004544 12500047 106 18271239413730613008 12932764 1 17346599690008589428 14144814 61 18409733966884307537 15076042 46 18410863161284169825 16945 1 18270961348799530455 17834069 15 18268718207682111885 17990270 104 18408890646130048918 18522851 12 17095817511747159634 19422 9 18041006128544722754 20361792 2 16732698354871287718 20559304 39 18338524139345606868 20645464 45 17489867150324488454 20711985 344 14708583145702492724 20715346 28 17917993858450610436 20871998 184 18201165467771621111 21524375 3 17769942277457098521 22445834 79 18113897143500712994 23402539 116 18271231765048077861 23552423 10 17898578836851731109 2748010 2 18269283352585458815 3248919 1 18410285908926155220 369184 2 17346596378757635071 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 5.35 1.7 1 1.17 0.01 -0.17 0.23 -1.42 -0.94 0.05 0.6 -0.02 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 486.93 > <PUBCHEM_SHAPE_VOLUME> 138.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB029697 (2-(2',3'-epoxy-3'-methylbutyl)-3-methyl furan)