Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
Wishart Research Group
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 FDB015469 (beta-Ionone)
638014 -OEChem-10211917243D 34 34 0 0 0 0 0 0 0999 V2000 3.5813 -1.1325 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -1.1159 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -0.6315 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 0.6915 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.0365 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 1.7684 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.3367 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.6968 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.2594 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 -0.3622 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 2.5176 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 0.3162 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -0.1434 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 0.6750 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -0.5107 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 -1.3853 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 0.9879 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 0.5948 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 2.1009 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 2.6342 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -0.9241 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -2.1631 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -2.4679 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -2.9846 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -2.8224 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -1.8749 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -1.2256 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 2.9868 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 2.2702 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 3.2744 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 1.1642 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 0.0024 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 1.3302 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 1.2830 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 638014 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 7 2 1 5 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 -0.15 11 0.14 12 -0.14 13 0.49 14 0.06 2 0.14 27 0.15 31 0.15 5 -0.14 6 0.14 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0009BC3E00000003 > <PUBCHEM_MMFF94_ENERGY> 33.2318 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11680986 33 18123747823288828305 12423570 1 10192766802050334755 12932764 1 18131631227233862202 13024252 1 17822012029811947547 13380535 76 18339641122831868622 14115302 16 17896044393719571327 14911166 2 18411691093872350773 14993402 34 18272080600482192333 15669948 3 18341609330597885670 16945 1 18272640256227228897 18186145 218 17312818273735773458 20279233 1 17346595266756841822 20510252 161 18341899545469235472 20645476 183 18040437689486051143 20871998 184 18272939323031398527 20871999 31 18409724097344730861 21524375 3 18052252899693902121 22213442 358 18199467843066285276 23402539 116 18201144460685526293 23557571 272 18201168715062321780 23559900 14 18413385420169221408 2748010 2 17978781634571644673 3312278 4 18262243317140431570 4175511 318 18408321072946686948 6333449 129 18272088275203751577 81228 2 18271255910779443344 9709674 26 18412550877521546334 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 6.06 2.28 0.96 6.85 0.39 -0.15 0 -0.99 -1.23 0.35 -0.14 -0.36 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 564.539 > <PUBCHEM_SHAPE_VOLUME> 167.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB015469 (beta-Ionone)
