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 FDB012378 (Glyceofuran)
629096 -OEChem-03252315333D 44 48 0 1 0 0 0 0 0999 V2000 2.0465 0.3760 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -1.6846 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -2.4162 -1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -0.1690 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 1.3069 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 3.3184 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -1.5907 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5631 -0.9406 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3671 -0.3806 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -0.7938 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -2.4124 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.6869 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -1.1576 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -0.2561 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.0711 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -0.2247 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -0.9614 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.4240 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 1.9346 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 0.3453 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 0.4272 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 0.6981 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 1.0311 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 2.1038 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 1.7664 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5375 -0.5116 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -1.5286 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -3.3275 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -2.7545 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 0.0236 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -3.1494 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -1.0538 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 -1.2242 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 2.7569 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 0.7998 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 1.1653 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 2.6786 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 1.4008 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8479 2.0563 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5807 -0.1973 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 -1.0191 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5138 -1.2392 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1307 1.5254 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 3.2578 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 629096 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 12 7 5 10 9 6 13 8 1 4 11 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 -0.14 11 0.28 12 0.08 13 0.08 14 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.04 21 -0.15 22 0.46 23 -0.15 24 0.08 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.28 43 0.4 44 0.45 5 -0.68 6 -0.53 7 0.42 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 3 22 25 26 hydrophobe 5 1 7 8 9 12 rings 5 4 15 18 20 21 rings 6 10 13 14 15 17 18 rings 6 2 7 8 10 11 13 rings 6 9 12 16 19 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0009996800000003 > <PUBCHEM_MMFF94_ENERGY> 76.0187 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.544 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 16009027246610897841 10498660 4 15841551903041828578 10554248 39 16843884145449790693 10670039 82 15913062992508970704 11640471 11 17917708058969483446 11796584 16 11819281070332398625 11954058 11 11530475610723076040 11961588 58 16056591110353234288 12107698 1 18200033915655771886 12236239 1 17775564213221132847 12403259 415 17748821891215017622 12422481 6 16660639644463772083 12596602 18 18341618097105977147 12633257 1 17096365197539863012 12895836 83 17203324575961060237 13533116 47 18188493466990548987 13692114 37 17240490251551627587 13911852 28 8502117156910216416 13955234 65 18190180092195339323 14170010 4 18201719519064585710 14251757 52 17988931029520086609 14251764 30 11531023154945701136 14461889 52 18261115231385685051 14849402 71 18334861611028080836 15061688 2 18341332318334678130 15183329 4 11671790360268770611 15210252 30 15769775784144239922 15238133 3 18115873065609067204 15342168 16 18342455988884553548 15475509 35 16154532200721222536 15840311 113 18269567040177890497 17349148 13 15719401629095711583 17492 54 16415204541693190272 17844677 252 18270408170524396449 17980427 23 17678736962987674646 19377110 9 18411130377381252311 1979834 28 17604156939004604363 20157964 124 18412543193697875095 20567600 234 18113901614989052677 20775438 99 10447343386160336300 20775530 9 11387455579432021976 21033650 10 14907640994232599954 21150785 3 17774992506615411293 21307412 95 11167951298397382445 21452121 103 18408601435684967046 21637258 2 10881670322022421780 21792934 111 16950558823948662133 21859007 373 16806708596151274621 22149856 69 18043276625253096091 22182313 1 16588854669169817959 22956985 138 14781211334630160699 23081809 10 16988841636783664119 23522609 53 10810475711616583647 23559900 14 17895773823607114894 23569914 152 10444317431776934689 23569914 2 17762851634265444265 270888 7 18198338658005827304 2838139 119 17917141810270636960 2916195 48 18333729126709383753 3004659 81 16343146818500405454 3472631 163 17845652676428594076 34797466 226 17988934374950865645 4072396 5 15430033253998220395 4340502 62 18261112984816965371 465052 167 14634873028579635234 474 4 18341330076229893944 474113 269 13985482830153402529 495365 180 18334581226403442066 5104073 3 17676771951663645921 54039377 194 8213603120408715112 58807428 26 16950557805017988202 6913067 236 16805317817185246431 70251023 43 17914629262876301958 7970288 3 10953998383078800280 8509985 295 14923946751503478631 960060 61 11743839179150611680 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 14.04 2.32 1.45 16.42 0.7 0.08 8.81 -2.64 -3.53 -0.38 -0.06 -0.12 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1137.739 > <PUBCHEM_SHAPE_VOLUME> 261.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB012378 (Glyceofuran)
