Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
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 FDB017336 (Kievitone hydrate)
188458 -OEChem-09042108563D 49 51 0 1 0 0 0 0 0999 V2000 0.7024 0.7243 0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0595 1.7152 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -2.2124 -0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 -2.3026 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -3.8774 -0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 0.5514 2.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 1.5564 -1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 1.1089 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 0.0579 0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4395 0.3031 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 2.2671 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 -0.7852 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.5406 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 -1.5725 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 1.0601 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 -1.3221 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 0.4593 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -2.0482 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -2.8377 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 2.9937 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 3.2606 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -3.0704 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 0.6868 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 0.6012 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 1.0557 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 0.9700 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 1.1973 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 0.4165 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 1.5093 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -0.0123 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.9610 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 -0.1192 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 1.1361 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 2.0627 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 3.4573 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 2.3035 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 3.7732 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 4.1137 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 2.8121 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 3.6418 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -4.0559 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 0.4208 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 1.0944 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 1.2328 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 1.0768 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -3.2280 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -3.5848 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 0.7480 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4039 1.6725 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 23 1 0 0 0 0 6 48 1 0 0 0 0 7 27 1 0 0 0 0 7 49 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188458 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 26 19 30 5 16 28 32 27 33 29 22 23 24 20 25 17 18 6 4 21 11 13 10 12 14 9 2 15 7 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 0.14 11 0.28 12 -0.14 13 0.08 14 0.09 15 0.28 16 0.42 17 -0.14 18 0.08 19 0.08 2 -0.68 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.08 3 -0.57 4 -0.53 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.53 6 -0.53 7 -0.53 9 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 3 11 20 21 hydrophobe 6 1 9 13 14 15 16 rings 6 12 13 14 18 19 22 rings 6 17 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 249 > <PUBCHEM_CONFORMER_ID> 0002E02A00000001 > <PUBCHEM_MMFF94_ENERGY> 80.0927 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.928 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17690841160239555718 10498660 4 18341054124628903952 11135609 187 18341040891919236409 11796584 16 13182731512074573941 12236239 1 17345181217673426107 12390115 104 18198359522465567818 12422481 6 17530959224439156036 12788726 201 17203338758185840905 13140716 1 18410580569516411426 13540713 5 18265595750017393002 13583140 156 17458617853015987530 13878862 14 18262498326296770540 13911987 19 18411704313518417757 14117953 113 18408321082386421924 14790565 3 18340213006575741648 14848178 96 18341893021783145360 15342168 16 18409164428461461116 15961568 22 17821729429132482213 17980427 23 17386287717749297439 19427546 62 18409727335771768391 20554085 129 17917129694541902776 20612939 158 18341892944135876775 20715895 44 18410851092890720496 21033648 144 18335136488243694967 21033648 29 17458628878603003613 23522609 53 17703522004526706185 23559900 14 18343582920069330842 249057 3 18411702072294250790 25147074 1 18341597244549871762 283562 15 17763456619068351698 335352 9 18412263914124932894 350125 39 18410015395428553344 4073 2 18334296441024687803 46194498 28 18265890259839227511 474 4 18413386510152158163 5104073 3 18333456438824441355 6034566 193 18191314968467253052 6327066 14 18335980986563297972 633830 44 17988095391174780207 6608658 132 17346326951481474897 > <PUBCHEM_SHAPE_MULTIPOLES> 514.56 13.57 3.83 1.26 5.78 2.01 0.12 -13.61 -2.26 -5.51 -0.89 1.2 -0.66 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1118.906 > <PUBCHEM_SHAPE_VOLUME> 278.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB017336 (Kievitone hydrate)
