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 FDB093593 (2-Aminophenol sulfate)
181670 -OEChem-10191917433D 19 19 0 0 0 0 0 0 0999 V2000 2.1227 0.1694 -0.2138 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 0.0869 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -0.0882 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -0.9303 -1.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.5349 -0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.2674 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 0.1561 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -0.9983 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 1.4035 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -0.9053 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 1.4965 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 0.3422 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 2.3074 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -1.7970 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 2.4677 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 0.4147 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -3.0995 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -2.3441 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 0.4274 1.4949 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 4 2 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 3 19 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 181670 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.67 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.4 18 0.4 19 0.5 2 -0.27 3 -0.68 4 -0.65 5 -0.65 6 -0.9 7 0.08 8 0.1 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 7 8 9 10 11 12 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> 1 > <PUBCHEM_CONFORMER_ID> 0002C5A600000001 > <PUBCHEM_MMFF94_ENERGY> 36.2125 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18412543223398701267 12897270 3 18269846469921408604 13024252 1 12251899304758436377 14325111 11 18410854326304443905 14614273 12 18189044301257842821 15775835 57 17748828501148768756 16945 1 18335989653606230249 20201158 50 17989204845667573198 20645476 183 17894921749213536983 20653085 51 18261687981984762289 21028194 46 17822011986645808373 22802520 49 18200329726885390983 23402539 116 18341314656817350965 23552423 10 18337954480822028711 23559900 14 18201995500761787530 2748010 2 17978775033507435195 305870 269 18043243539917500594 369184 2 16660645184734115929 5084963 1 18272654497974896049 > <PUBCHEM_SHAPE_MULTIPOLES> 222.35 4.59 1.73 0.85 1.8 0.34 0.05 -0.68 0.49 -0.51 0.04 0.32 0.01 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 450.297 > <PUBCHEM_SHAPE_VOLUME> 130 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB093593 (2-Aminophenol sulfate)