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 FDB014815 (alpha-Cyperene)
99856 -OEChem-03252311463D 39 41 0 1 0 0 0 0 0999 V2000 0.0250 -0.1373 -0.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1050 0.9880 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 0.8463 1.0117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6598 -1.5654 -0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8015 0.2205 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.7789 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.0345 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -0.4465 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -1.7092 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -0.1960 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 0.1969 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.7930 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 2.4279 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -2.7394 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.5768 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 1.7014 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -1.7176 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 1.7828 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 0.1472 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -0.7772 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 0.9377 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -0.5181 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.4053 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 -2.5373 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -2.0015 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.2262 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 0.4624 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 -0.1648 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 0.8564 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 1.5724 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 2.6726 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 3.1680 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.5854 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -2.6815 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -2.7842 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -3.6913 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 0.8581 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -0.2617 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 1.4273 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 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 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 99856 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 0.14 10 0.14 11 -0.28 15 0.14 5 -0.28 6 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 2 12 13 hydrophobe 5 1 5 7 10 11 rings 8 1 2 3 4 5 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0001861000000001 > <PUBCHEM_MMFF94_ENERGY> 60.0572 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.285 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 18048057421046337132 10863032 1 18120122651377894234 10948715 1 17752795633575312228 12326174 3 18041580047601966578 12423570 1 12061466239926850392 12808571 1 18194422171215861965 13024252 1 15288984444806404378 13839132 238 15913319191534266873 141345 1 14864547469790159494 14817 1 8538536113042240300 15557651 10 17605574346636433772 16945 1 17530685428584024828 20511035 2 17315041485693463484 23419403 2 15536354714001703091 23559900 14 17988378065492144460 2748010 2 17762588734989405946 430814 3 18194700360532139069 5084963 1 18194656345749396863 528886 8 18339101344284830292 54276843 12 17773056171057535414 81228 2 16819695301132392376 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 3.21 2.11 1.71 1.77 0.83 0.04 -0.46 0.61 -0.65 -0.41 -0.02 -0.28 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.098 > <PUBCHEM_SHAPE_VOLUME> 169.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB014815 (alpha-Cyperene)