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 FDB112371 (Homocysteine (metabolite of methionine))
91552 -OEChem-03112022193D 17 16 0 1 0 0 0 0 0999 V2000 3.3715 -0.5548 0.3014 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.5744 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.1686 1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 1.8818 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 0.6208 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9109 0.1720 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.0088 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -0.3855 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 0.7570 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -0.7815 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 0.8988 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.7220 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.9569 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 2.2248 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 2.5910 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 0.4986 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -2.2157 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91552 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 10 13 4 15 2 9 14 6 5 11 12 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.41 14 0.36 15 0.36 16 0.18 17 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.33 7 0.23 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 000165A000000001 > <PUBCHEM_MMFF94_ENERGY> 5.6146 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.431 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 12685097020288215930 15310529 11 12540688215320704272 29004967 10 16878792741070617412 > <PUBCHEM_SHAPE_MULTIPOLES> 151.77 3.76 1.32 0.96 3.76 0.25 0.05 -1.17 0.73 -0.67 -0.1 -0.2 -0.05 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 269.786 > <PUBCHEM_SHAPE_VOLUME> 100.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB112371 (Homocysteine (metabolite of methionine))