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 FDB011525 (Baptifoline)
621307 -OEChem-03252311513D 39 42 0 1 0 0 0 0 0999 V2000 -4.3576 1.8981 0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 2.7148 -0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.8484 0.5647 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5673 0.4757 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.3523 -1.7932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6257 -0.4724 -0.7922 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8459 -1.9355 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3224 -1.6744 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -2.0635 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 0.8149 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 0.7563 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -1.0317 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -0.8280 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 0.6646 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1709 0.2273 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -1.0881 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 1.5505 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -0.0349 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 1.2269 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -0.1518 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 -1.2720 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -2.8905 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -1.6252 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 -2.4883 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -2.9340 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -2.2652 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 1.6738 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 1.0687 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 0.9450 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 1.7084 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -1.2637 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -1.8769 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -0.0821 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 0.0508 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 1.0402 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.0885 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 2.1478 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 -0.2894 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 2.0326 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 621307 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 5 10 2 8 4 6 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 11 0.3 12 0.27 13 -0.03 14 0.28 16 -0.15 17 0.62 18 -0.15 19 -0.14 2 -0.57 3 -0.81 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.47 6 0.27 7 0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 6 3 5 6 7 8 9 rings 6 3 6 10 12 14 15 rings 6 4 13 16 17 18 19 rings 6 4 5 7 8 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00097AFB00000001 > <PUBCHEM_MMFF94_ENERGY> 38.5233 > <PUBCHEM_FEATURE_SELFOVERLAP> 42.12 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 14907902622571293161 10618630 7 13984652659713375024 10948715 1 18060410326620450398 11086676 242 16588024597824657754 11471102 22 18113891667681017982 11640471 11 17561074804594062587 12011746 2 18042119873536018358 12251169 10 18113896087081111322 12400797 292 11527687262003723896 12423570 1 11160543957053309022 12491281 212 17703217524982003250 12553582 1 13334737937836451081 12633257 1 17894622643443380560 12670546 177 12895056445034674073 12778500 126 10810481218228543381 12892183 10 17895479257458959097 13134695 92 17627532448562808934 13299463 15 11095883804200633662 13571099 52 18343867697337510047 14178342 30 17676781894286121691 14181834 199 16413804678158974022 14817 1 11303947919914132710 15061688 2 17917422116620058521 15375462 189 13334750023784835362 15775835 57 17704063006131075384 16945 1 18336823108968654214 17859628 37 18334016068588781061 1813 80 14057003771911607994 18186145 218 14835855000904080770 18981168 100 17417271933628865310 19049666 15 17607513636034225127 20231682 184 18060420188171200351 20291156 8 12324239447114167409 20344682 6 11311765207195902354 20361792 2 13262393392738659035 21475661 188 18118395151566616661 21524375 3 18130786810397825159 21713013 43 10303812086034390961 21731228 192 18410290345532608234 21731516 1 12829483783314447539 21756936 100 18050292767379102876 23114952 82 12535361103048857776 23184049 59 18341038632581458586 23382010 3 13902187097091319927 23402539 116 13830136083434049610 23419403 2 17028790041609485239 2838139 119 15338821106673867216 465052 167 13479716200313423545 474 4 18342457011123790521 598444 67 17169810211900855450 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 6.2 2.17 1.68 2.1 0.33 0.22 3.56 -3.1 -0.63 0.21 0.24 -0.34 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 801.162 > <PUBCHEM_SHAPE_VOLUME> 195.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB011525 (Baptifoline)
