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 FDB015669 (alpha-Caryophyllene alcohol)
14038123 -OEChem-03242322543D 42 44 0 1 0 0 0 0 0999 V2000 -2.4979 0.0009 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 0.7818 -0.5318 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3919 -0.7810 -0.5324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9527 1.1951 0.1268 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9540 -1.1955 0.1267 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2231 0.0002 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 1.1833 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -1.1837 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -0.0005 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 1.2729 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -1.2719 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 0.0000 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 2.5278 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -2.5286 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 0.0001 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -0.0011 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 1.1581 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -1.1567 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -0.0065 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 2.1232 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 1.3262 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -1.3266 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -2.1238 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 2.1201 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 1.4709 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 -1.4672 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -2.1202 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 0.0005 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -0.0012 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 3.3316 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 2.4885 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 2.8123 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -2.7980 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -2.4967 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -3.3370 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -0.8850 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 0.0006 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 0.8851 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 -0.8877 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.8853 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.0012 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 0.8018 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 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 17 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 19 1 0 0 0 0 7 9 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 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14038123 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 42 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 9 15 16 hydrophobe 5 2 3 7 8 9 rings 8 2 3 4 5 6 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00D6346B00000001 > <PUBCHEM_MMFF94_ENERGY> 69.9246 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.395 > <PUBCHEM_SHAPE_FINGERPRINT> 10948715 1 16226593075518051925 12138202 97 17676756626328822335 12423570 1 12298659966556140829 12491281 212 18199183975560643184 12932764 1 17845661352451916222 13024252 1 12468357951094556325 13140716 1 18266744769194275690 13299463 15 18339343262744477335 14713566 1 18189314853721061666 14817 1 13986374370616269165 15775835 57 18269265781636958204 15852999 172 17460025193687235155 16945 1 18410577288229215122 19010151 120 18129930299577233447 19868273 325 18340492256622125900 200 152 16701441459934132948 20511035 2 17546459881336849896 20525323 117 18341610408534326688 21524375 3 17622736318618156944 22802520 49 17916318151427785758 23236772 104 18129932386994707601 2334 1 17978795941012632168 23402539 116 18270095968692384484 23419403 2 17197941431793270281 23559900 14 18337657669397741192 25 1 17680693835997789733 2748010 2 18051128395714344414 353137 74 18124575523489696117 369184 2 18413102861969208470 53812653 217 18059014947796988805 74978 22 18187080672385321092 8030462 33 18411136896935496206 81228 2 18272091578097172344 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.47 2.07 1.46 4.03 0 0.13 0 0.39 -1.06 -0.6 -0.5 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.118 > <PUBCHEM_SHAPE_VOLUME> 183.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB015669 (alpha-Caryophyllene alcohol)