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 FDB031313 (4-hydroxybenzoic acid 4-O-sulphate)
18690341 -OEChem-10201915523D 20 20 0 0 0 0 0 0 0999 V2000 -3.1070 -0.1724 -0.2608 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 0.5034 0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 0.7620 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 0.9773 -0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -0.0231 -1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -1.4902 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -1.2907 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 0.3318 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.0197 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -0.9528 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 1.4409 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -1.1285 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 1.2651 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -0.2031 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -1.8274 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 2.4436 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -2.1375 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 2.1558 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 0.5016 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 0.8428 -0.5480 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 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 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 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18690341 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <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> 011D312500000001 > <PUBCHEM_MMFF94_ENERGY> 36.4511 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.714 > <PUBCHEM_SHAPE_FINGERPRINT> 11401426 45 18412258432944634408 11471102 20 18409445881952895852 11543360 7 16588600802142359894 12032990 46 18411987970158686066 12251169 10 10663809789274983369 12932764 1 17385992984303430481 13690532 89 18410294692435079242 13705890 14 18411136956954326770 14325111 11 18410296917064465400 14911166 2 18408046204040964758 14943859 89 14707208833377086632 14993402 34 18131072645029929460 15775835 57 18040150708593466515 16945 1 18334014982315203776 18186145 218 18040992938494383004 200 152 18131067121385475586 20281407 28 15626223515556054870 20645477 70 18411983520678406734 21119208 17 18131911546647955949 21293036 1 18333450962782985240 221490 88 18120941860829643579 22485316 2 17846775213212019724 23402539 116 18343016671253445918 23402655 69 18412826871634333244 23559900 14 18410292528304104250 25 1 18187358792834421883 2748010 2 18049451627818675896 > <PUBCHEM_SHAPE_MULTIPOLES> 256.75 7.46 1.39 0.85 0.67 0.02 -0.19 0.63 -1.51 -0.29 0.11 0.45 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 527.413 > <PUBCHEM_SHAPE_VOLUME> 147.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB031313 (4-hydroxybenzoic acid 4-O-sulphate)