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 FDB008421 ((S,E)-Zearalenone)
5375083 -OEChem-09042104023D 45 46 0 1 0 0 0 0 0999 V2000 0.2730 1.9861 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -0.6706 -0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 1.4965 -2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 2.1697 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -2.2858 1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 2.2105 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 1.5241 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 2.9363 -0.1587 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8426 0.7579 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -1.7236 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -0.5635 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -3.0213 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 4.0200 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -2.9835 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 0.3627 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -2.5439 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -1.0077 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 1.3492 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -1.5082 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 0.8431 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -1.8873 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -1.4116 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -0.0492 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.4525 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 2.9275 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 2.2861 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 0.8572 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 3.4137 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 1.3574 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 0.5383 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -1.4138 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -1.9161 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -3.3112 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 -3.8175 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 3.5961 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 4.5616 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 4.7390 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -2.3467 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 -3.9926 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -3.1004 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -0.9679 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -2.9593 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 0.3137 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 2.3023 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 -1.7899 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 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 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5375083 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 10 0.06 11 0.45 14 0.14 15 0.09 16 -0.29 17 0.03 18 0.63 19 -0.18 2 -0.57 20 0.08 21 -0.15 22 0.08 23 -0.15 3 -0.57 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.53 8 0.28 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 15 17 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 36 > <PUBCHEM_CONFORMER_ID> 0052046B00000001 > <PUBCHEM_MMFF94_ENERGY> 50.7929 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18126573554860049529 10759866 29 18115600364675003300 11370993 70 17979632329996072233 12035759 4 17970937615687647468 12166972 35 18188483683688110279 12422481 6 18195833794386431427 12553582 1 18268450021804116165 12633257 1 18128263293710024105 12954195 1 18198086766937451108 13004483 165 18408597042055054617 13132413 78 18126287686184314932 13140716 1 18410015437592749595 138480 1 15889124064840634641 14081887 123 18269547256608381480 14117953 113 18195531381201916341 14178342 30 17835249938982888096 14790565 3 17687186804563987508 15256400 18 18268993077216009754 15442244 35 18410009953183328034 19026451 147 17193745807096998335 192875 21 18271516598510008647 19930381 70 16825025746668866667 20261772 1 18411709767799375042 20715895 44 18264204709015279093 20739085 24 17823973636213445268 20905425 154 17048811504448602373 22113638 7 18341611559970742511 350125 39 18337950199541656872 3680242 22 18337968878117011755 392239 28 18055633073611291032 6438718 38 17846501469403490607 7064713 232 18129385908261992057 7097593 13 18191869139471058990 7471813 234 17554308599174098583 > <PUBCHEM_SHAPE_MULTIPOLES> 443.98 7.44 4.48 1.16 1.96 1.52 -0.22 -3.14 2.43 -1.86 0.33 -0.14 0.13 -0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 922.376 > <PUBCHEM_SHAPE_VOLUME> 250.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB008421 ((S,E)-Zearalenone)