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 FDB000843 (2-Hydroxy-4-methoxybenzoic acid)
75231 -OEChem-10181915543D 20 20 0 0 0 0 0 0 0999 V2000 -3.1462 -0.4018 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -2.1565 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 1.6571 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -0.3351 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 0.2119 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -0.2008 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -1.0816 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.2880 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 1.2991 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 1.0927 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 0.4488 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 0.7543 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -2.2958 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 2.3170 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 1.9809 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 0.4095 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 1.4236 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 1.2693 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -1.8706 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 1.8082 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75231 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.63 12 0.28 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 20 0.5 3 -0.65 4 -0.57 5 0.09 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 11 anion 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000125DF00000001 > <PUBCHEM_MMFF94_ENERGY> 43.1769 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18333450958430158109 11132069 177 18341323461484424945 11471102 20 18410851036617899637 13380535 76 18410854365154594683 14325111 11 18410012177812467265 15219456 202 18190737536279560021 15775835 57 18336267950201939188 16945 1 18411424994277003887 193761 8 17835240039066991673 20201158 50 18409166584798910939 20645476 183 17824841154771310270 20645477 70 18268987593059497423 21040471 1 18268428108622099866 23235685 24 18410287034255072337 23402539 116 18131058338240808428 23402655 69 18270385094077072389 23463225 33 18335698325884878322 23552423 10 18265338317454650335 2748010 2 18051973924372041077 369184 2 17168136871014263296 449060 62 18342181046447585289 5084963 1 18272934903736800224 528862 383 18335694992774342635 528886 8 18411976996374618619 53655031 270 18341894052237419881 53812653 166 18273208707712146305 7364860 26 18129381492988528310 > <PUBCHEM_SHAPE_MULTIPOLES> 223.48 5.13 1.69 0.62 2.27 0.37 0 -1.23 0.17 -0.61 -0.13 -0.06 -0.03 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 470.877 > <PUBCHEM_SHAPE_VOLUME> 125.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB000843 (2-Hydroxy-4-methoxybenzoic acid)