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 FDB015304 (Spathulenol)
522266 -OEChem-10221922503D 40 42 0 1 0 0 0 0 0999 V2000 0.2892 2.7360 -0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 0.3091 -0.6683 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3085 0.3031 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 -0.9503 -0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3008 0.4008 0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3491 -0.5821 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9699 1.8089 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3628 -2.1364 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.3315 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 1.0520 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 0.1246 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 1.5745 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -2.7398 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -2.0065 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 2.4224 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -2.6477 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 0.7681 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -1.2530 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 0.1197 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.6206 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.8915 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.9740 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 1.3708 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -0.0645 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -0.2137 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 1.0244 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 0.6224 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 2.1036 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -0.2654 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 0.0448 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 2.2550 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 1.7190 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -2.7685 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -3.7869 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 1.7903 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 3.4076 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.5811 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 2.9184 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -2.1868 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -3.6707 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 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 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 522266 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 23 20 16 26 32 11 30 33 35 21 31 24 15 25 28 12 27 3 1 34 14 22 17 8 18 4 10 19 13 7 5 29 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.09 13 0.14 14 -0.28 16 -0.3 17 0.1 18 0.1 2 -0.19 3 -0.19 38 0.4 39 0.15 4 -0.19 40 0.15 5 0.09 6 0.14 7 0.28 8 0.09 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 6 7 11 12 rings 7 2 4 5 6 8 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 0007F81A00000006 > <PUBCHEM_MMFF94_ENERGY> 56.0899 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.393 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17693105067169298700 10967382 1 18337670819432463118 10980938 120 18339085886876665493 11086676 242 17693118278383271656 12382932 28 18412258415796595690 12423570 1 17603871100114066702 13140716 1 18267022932587976016 13172582 1 18269274547623193187 15490181 7 18196086874664590127 15775835 57 18336834198489517493 15852999 172 17683763908585378223 16945 1 18334863787932571068 18219364 16 18337121136949543217 193761 8 18337950215751036655 20510252 161 17548980412911754081 20511035 2 18055912336436640108 21501502 16 17834965548018340820 21639500 275 18339062810349791389 22802520 49 16754691065955435516 2334 1 18050851314436566540 23388829 49 17981038613736145691 23419403 2 16383325073396561222 23557571 272 14620500204624681873 23559900 14 17261605483342322700 25 1 18409729530499550165 2748010 2 18121780792200912494 2897 32 18411422855425514542 305870 269 18339349885510421952 350125 39 18050296065211865785 5084963 1 17982176930393480100 5255222 1 18408880767335834159 53812653 166 18412261765575472856 568465 68 18117306785077520954 63268167 104 18341614780752985737 7364860 26 18342170059710407935 81228 2 17257378435919500515 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 3.87 3.34 1.08 1.74 0.64 0.36 -0.52 -0.05 -1.58 0.31 0.17 -0.34 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 679.378 > <PUBCHEM_SHAPE_VOLUME> 184.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB015304 (Spathulenol)