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 FDB014877 (Furapiole)
156052 -OEChem-03252311323D 27 29 0 1 0 0 0 0 0999 V2000 2.1097 -0.6673 0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -0.8879 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 1.5086 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.3226 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 1.7630 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 0.4698 0.2481 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7871 1.2015 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.1861 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -0.9806 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 1.8630 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.3105 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 1.0658 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 0.2748 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 0.2680 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 -3.0595 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 2.4836 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 2.2327 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7506 0.4801 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 2.9399 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 -0.6698 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 0.2185 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 1.0918 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 0.3197 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 0.1477 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -3.1190 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -2.6145 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -4.0751 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156052 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.36 10 -0.15 11 0.08 12 0.08 14 0.56 15 0.28 19 0.15 2 -0.36 3 -0.36 4 -0.36 5 0.14 6 0.28 7 -0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 5 6 7 8 rings 5 2 3 11 12 14 rings 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002619400000001 > <PUBCHEM_MMFF94_ENERGY> 50.4272 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.795 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18411694353156468255 10967382 1 18410570660983953147 11132069 177 18411129251434987697 11206711 2 18408316696559771373 11471102 20 18338227159948394845 116883 192 17694781126559654399 13140716 1 18410851075204222281 13380535 21 18267030444781097577 13380535 76 18335696118361579899 14325111 11 18409726283246071185 14911166 2 18411142450244021756 14993402 34 18260830422896952860 15309172 13 18410863178358492361 15775835 57 18259987063192517580 16945 1 18268987600963564553 18186145 218 18343865523773016953 193761 8 17762617291704795561 20510252 161 18272372018007980849 20588541 1 18336267855823149113 20645476 183 17604158133052959366 20645477 70 18265603287657818407 20871998 184 18123757718513721867 21501502 16 18122623855911306521 21524375 3 18334007285406936986 22713019 99 18273221889103901798 2334 1 18338229496067731993 23402539 116 18342727538350170100 23402655 69 18267285570682398845 23419403 2 16963010727833003538 23463225 33 18189889829815039882 23493267 7 17676494946882609992 23552423 10 18048599209648567659 23559900 14 18342464768694765148 25 1 18337108964906802621 2748010 2 18337667645641704177 3060560 45 18412252939528404383 3071541 250 17765160470716195319 3071541 37 18262799549622440655 43471831 8 18336542729087395098 528886 8 18410003338753980577 69090 78 18271238451510167622 7364860 26 18125435315527930847 81228 2 17690553508724645283 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 4.92 2.49 0.75 0 1.82 -0.09 -1.43 -0.97 -0.05 -0.13 -0.36 0.04 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 631.693 > <PUBCHEM_SHAPE_VOLUME> 155.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB014877 (Furapiole)
