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 FDB015353 (Filbertone)
5362588 -OEChem-10012103183D 23 22 0 1 0 0 0 0 0999 V2000 0.0756 -0.5509 -1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 0.5932 0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4876 -0.2099 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 2.0475 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 0.0101 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.6505 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 0.1884 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -0.2871 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 -0.1409 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 0.5623 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.2116 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 0.2713 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 2.6330 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 2.5145 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 2.1212 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -2.1640 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -1.6877 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -2.2111 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 0.7141 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 -0.8121 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 0.3955 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 0.4090 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 -1.1283 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5362588 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 19 24 7 6 18 15 21 16 4 2 17 10 5 26 13 3 11 12 14 25 22 20 23 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 19 0.15 2 0.06 20 0.15 5 0.49 7 -0.14 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 4 hydrophobe 1 6 hydrophobe 1 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0051D39C00000001 > <PUBCHEM_MMFF94_ENERGY> 7.964 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18131351886359927967 12932764 1 18335702771350116127 14325111 11 18341050821767047523 14390081 3 13686302357418334339 20653091 64 18411989056817034664 20871998 22 18198062474212164006 21040471 1 16845294998401830381 21293036 1 13912614848268555515 23552423 10 18267860768958946551 23552449 11 18410295808799366063 29004967 10 18334286553155261104 5084963 1 18201998837133893793 528862 383 18338228362391239336 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 4.9 1.49 0.88 4.28 0.43 0.19 -1.2 -1.03 -1.46 -0.15 0.02 -0.12 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 329.892 > <PUBCHEM_SHAPE_VOLUME> 114 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB015353 (Filbertone)