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 FDB012558 (2-Furanmethanol)
7361 -OEChem-09042100593D 13 13 0 0 0 0 0 0 0999 V2000 -0.2236 1.0026 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 0.3228 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -0.2636 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -0.4114 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.1624 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -0.3994 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.9113 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.4614 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -0.0290 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 -2.2340 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.7595 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 1.8465 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 0.1959 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7361 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.28 10 0.15 11 0.15 12 0.15 13 0.4 2 -0.68 3 -0.04 4 0.46 5 -0.15 6 -0.15 7 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 2 donor 5 1 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001CC100000001 > <PUBCHEM_MMFF94_ENERGY> 2.174 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18337950211355329579 16714656 1 18409175402113510103 20096714 4 18267870471237275095 21040471 1 18191595150742917565 23552423 10 18114472162565742222 29004967 10 18338526321114997371 369184 2 18261664935153081946 5460574 1 8935003659145884030 > <PUBCHEM_SHAPE_MULTIPOLES> 132.32 2.76 1.11 0.67 1.19 0.02 0 -0.18 -0.33 -0.33 0.01 0.1 0.01 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 269.665 > <PUBCHEM_SHAPE_VOLUME> 78.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB012558 (2-Furanmethanol)