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 FDB020910 (Collybial)
85132500 -OEChem-03252304023D 37 39 0 1 0 0 0 0 0999 V2000 -2.7950 1.0762 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 -1.0360 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 0.6140 -0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1693 1.2428 0.4848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4864 -0.6730 0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9383 -0.2253 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 1.2286 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 0.3515 0.4927 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9021 2.2977 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -1.9234 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 1.2016 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 1.8117 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -0.4409 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -0.7143 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -1.1068 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -2.0027 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 -1.7018 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 0.4813 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.6882 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 1.8456 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 1.7946 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 0.5832 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.6573 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 3.1533 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -2.7973 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.0086 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 1.0535 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 2.1948 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 2.6519 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -1.5066 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -0.0622 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 0.0764 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -0.1954 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -1.7881 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -0.5372 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -3.0333 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -2.7844 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85132500 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 9 14 15 4 8 13 7 6 5 12 3 1 10 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.57 10 0.14 11 0.46 15 -0.1 16 -0.29 17 0.5 2 -0.57 36 0.15 37 0.06 8 0.17 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 3 6 13 14 hydrophobe 4 3 5 6 7 rings 4 4 8 9 11 rings 7 3 4 5 8 10 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 5 > <PUBCHEM_CONFORMER_ID> 051304D400000002 > <PUBCHEM_MMFF94_ENERGY> 51.3207 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18271254888471452150 10759866 29 17894917321624370854 108231 29 18201438107768222488 10863032 1 17822565014987516078 10967382 1 18121785198847848972 11132069 177 18272091625325949243 11206711 2 18334861623110960911 11680986 33 18122902028058718666 12138202 97 17968650502468029765 12423570 1 18042707038604894049 12716301 132 18118374380977601441 13140716 1 18410009948645547112 13299463 15 18409168818034088345 14178342 30 18196656194529135656 14614273 12 18335984173091018439 14761567 1 18268424625081810974 14817 1 17323737523252664801 15848700 24 18271811275525077799 15852999 172 18048296874063075742 15906896 17 17199684973699016577 16752209 62 18333725810472612674 16945 1 18336828567882532724 17357779 13 18265035003228707607 19868273 293 17895194346761476116 20510252 161 18343024380635301008 21061003 4 18060420239547401249 21339142 36 18272929427352817401 22182313 1 18264755722532021653 22721475 48 18340773757331483203 22802520 49 17843979039416209302 2334 1 18266177416741327860 23402539 116 18342166799872675342 23419403 2 17985241183553915385 23463225 33 18335706090932717274 23493267 7 17313653911210134859 23526113 38 17987217972385151048 23559900 14 18341605972503048986 2748010 2 18339071708915548724 3286 77 17916021459534951875 427121 178 16050462260704345073 81228 2 18339098020022140064 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.49 2.32 1.23 1.52 0.1 0.03 -1.75 -0.34 -1.05 0.11 0.18 0.44 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 718 > <PUBCHEM_SHAPE_VOLUME> 187.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB020910 (Collybial)
