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 FDB013853 (2-Phenyl-4-pentenal)
562563 -OEChem-09042106453D 24 24 0 1 0 0 0 0 0999 V2000 0.2021 2.8304 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 0.8521 0.4563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3173 0.2132 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 0.0319 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 0.3663 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -0.5042 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 2.2667 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -1.3220 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 -0.2206 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -1.0910 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -0.9491 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -2.4738 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 0.9546 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -0.0364 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 0.5755 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 0.9336 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -0.6115 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 2.8001 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 -1.3548 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -0.1092 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -1.6524 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -1.4044 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -3.4193 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -2.4955 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 562563 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 18 9 2 17 10 22 25 13 7 26 24 8 12 23 20 6 21 4 14 11 3 15 19 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 -0.15 11 -0.15 12 -0.3 16 0.15 17 0.15 18 0.06 19 0.15 2 0.2 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.14 4 0.14 5 -0.15 6 -0.15 7 0.45 8 -0.29 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 12 hydrophobe 6 3 5 6 9 10 11 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> 2 > <PUBCHEM_CONFORMER_ID> 0008958300000001 > <PUBCHEM_MMFF94_ENERGY> 26.2633 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12138202 97 17326338718803020350 12202030 40 17240773916328298435 12326174 3 17897427596574701088 12423570 1 14881808797355647829 15279307 12 17912651494628654487 16945 1 18337673143162685963 20361792 2 18410288077979838462 20379382 53 18189626101506033173 20645477 70 18191859235925236455 20711985 344 17901373498988138002 20871998 184 17837494055389711310 22445834 79 18202003247975915315 23552423 10 18198622335804251895 23598291 2 18200609093233567333 23728640 28 16822472087784349258 2748010 2 18267856195056068702 528862 383 18339360901974851034 81228 2 17974278829455494216 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 3.84 2.49 1.08 0.48 1.07 -0.01 -2.28 -0.45 -1.71 0.56 0.49 -0.03 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 491.517 > <PUBCHEM_SHAPE_VOLUME> 138.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB013853 (2-Phenyl-4-pentenal)