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 FDB012552 (Styrene)
7501 -OEChem-09042106023D 16 16 0 0 0 0 0 0 0999 V2000 0.5487 -0.2144 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.2879 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 1.0927 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.0543 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.3263 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 0.2528 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.4580 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.3428 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -2.3133 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 1.9510 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -1.8900 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.3438 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.4346 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.3927 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.0502 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 1.2784 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7501 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.03 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.18 8 -0.3 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 8 hydrophobe 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001D4D00000001 > <PUBCHEM_MMFF94_ENERGY> 21.2564 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340475781100906080 12897270 3 18411982472774412612 14325111 11 18410293571337682656 14390081 3 18413103970371620168 16714656 1 18411983563363789791 16945 1 18411976970610076465 18185500 45 18334853943677656834 20645464 45 17774705542026768650 21040471 1 18195804076832502193 23235685 24 18340201899753156841 23402655 69 18124013652343667565 23552423 10 18261675857376676578 2748010 2 18051122893871820231 29004967 10 16128656349216716762 369184 2 15574712504054599536 5084963 1 18270115699935594410 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 3.44 1.39 0.63 2 0.04 0 0.18 -0.26 -0.5 0.01 0.03 0 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.893 > <PUBCHEM_SHAPE_VOLUME> 90.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB012552 (Styrene)