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 FDB013254 (Isospathulenol)
14038848 -OEChem-09042106233D 40 42 0 1 0 0 0 0 0999 V2000 -0.5925 2.2880 1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 0.0146 0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3683 -0.2160 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -1.3850 0.4662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1304 0.4809 -0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8599 -2.2824 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 1.9642 -0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4501 -0.2628 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 0.1285 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 0.0196 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 2.0350 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -2.6724 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 0.7483 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -1.6003 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 2.9463 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -2.2066 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.3602 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -1.9185 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 0.3834 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 -3.1933 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 -1.8746 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -0.0496 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -0.4712 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 1.1860 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -0.5510 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -0.2464 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 1.0788 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 2.0441 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 2.9111 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 -3.1512 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -3.4453 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 0.4638 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 0.8867 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 2.9026 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 2.7431 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 3.9762 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 3.2127 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -1.4689 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -2.8854 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -2.7782 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14038848 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 15 14 17 13 12 4 16 10 18 1 8 9 3 7 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 0.09 12 0.14 13 0.14 14 -0.28 16 0.14 17 0.1 18 0.1 2 -0.19 3 -0.19 37 0.4 4 -0.19 5 0.23 6 0.09 7 0.28 8 -0.28 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 3 9 10 hydrophobe 5 5 7 8 11 13 rings 7 2 4 5 6 8 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00D6374000000002 > <PUBCHEM_MMFF94_ENERGY> 43.8768 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.395 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17113248945613124357 10967382 1 18265893558152557559 11132069 177 18411982468353039707 12382932 28 18411415094419747315 12423570 1 15174772124546611774 13140716 1 18266179607543862329 13380535 76 18123735470656890698 14420673 8 17905866108707835410 14614273 12 18265604386499766844 15490181 8 17908420251641001835 15852999 172 17759770712050817054 16945 1 18408041792903985933 193761 8 17833547173570418623 19868273 325 18408605893755655222 20510252 161 18413387657282868818 20588541 1 18340480071936790785 20871998 184 18341888610535221127 20905425 154 17547580734794296148 21029758 27 18117844519156906842 22344851 341 17256536742762479568 22802520 49 18058181539558314950 2334 1 18050005790137296477 23402539 116 18270384101206351742 23419403 2 17622397986995990749 23557571 272 18270972357539292356 23559900 14 18200033929311326982 2748010 2 18340759442084140254 350125 39 17690851055358038617 5084963 1 17478599114550062317 5255222 1 17040923057821553077 63268167 104 16322588965916714081 7364860 26 17479182311111146819 81228 2 18410865351480166267 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.06 3.35 0.99 1.21 0.62 -0.02 -1.02 0.22 -1.54 -0.22 0.49 0.25 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 681.731 > <PUBCHEM_SHAPE_VOLUME> 184.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB013254 (Isospathulenol)