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 FDB093596 (2-Hydroxybenzoic acid sulfate)
10198308 -OEChem-12282203373D 20 20 0 0 0 0 0 0 0999 V2000 2.1941 0.4160 -0.2828 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 0.4090 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.0320 0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -2.6711 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -0.6496 -1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 1.7821 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -2.2571 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.5911 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 -0.4956 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 1.8858 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -0.2878 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 2.0937 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 1.0069 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -1.8554 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 2.7375 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -1.1145 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 3.1016 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 1.1690 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 0.5232 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 -3.5846 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10198308 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 1.67 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.63 15 0.15 16 0.15 17 0.15 18 0.15 19 0.5 2 -0.27 20 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 0.08 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 7 14 anion 4 1 3 5 6 anion 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 009B9D2400000001 > <PUBCHEM_MMFF94_ENERGY> 35.217 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.714 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18193276282494196567 100427 49 17184762822613871363 12138202 97 18341332270610042278 12423570 1 13435226081086441185 12716758 59 18411979199845932760 14614273 12 18116988897621795205 15775835 57 17822015285170486756 15852999 172 18059850624073690174 16945 1 18201727287726474693 18186145 218 18199196091668705612 193761 8 17618501421246104305 20201158 50 17989208144334370836 20645476 183 17676787438566537542 21524375 3 18261673675448634361 22802520 49 18200322133367237782 23402539 116 18341878710577484333 23419403 2 13826993820719801038 23552423 10 18050002195428946337 23559900 14 18273208691465895264 241688 4 15891094393861845971 257057 1 17693643123566534750 2748010 2 18267593407313264293 305870 269 18118400644449265464 353137 74 18340768135356696065 528862 383 17973156240846812219 7364860 26 17765992801123715291 81228 2 18194404630616742299 > <PUBCHEM_SHAPE_MULTIPOLES> 256.75 4.1 2.55 0.9 1.75 1.17 0.05 -1.71 0.51 -0.71 0.06 0.3 0.12 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 529.295 > <PUBCHEM_SHAPE_VOLUME> 147.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB093596 (2-Hydroxybenzoic acid sulfate)