Toggle navigation
YMDB
Browse
Metabolites
Pathways
Classes
Proteins
Reactions
Search
ChemQuery Structure Search
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About the Yeast Metabolome Database
Statistics
S. cerevisiae Numbers and Stats
Data Sources
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
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 #
31260 -OEChem-09032121113D 18 17 0 0 0 0 0 0 0999 V2000 -2.6099 0.0328 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 0.0081 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.0457 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 -1.2781 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 1.2211 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 -0.0297 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 0.0071 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 0.9598 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.7807 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -1.3911 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -1.2808 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -2.1585 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 1.2312 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 1.2184 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 2.1523 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 0.7969 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -0.9718 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 0.8868 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31260 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 18 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 3 2 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00007A1C00000001 > <PUBCHEM_MMFF94_ENERGY> 4.571 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 11386671597132774042 20096714 4 18041557065284894996 21040471 1 18197210567168985888 23552449 11 18261660489893709186 24536 1 18409438185503272873 29004967 10 18410572847106580106 5460574 1 9007062378728922681 5943 1 11667049459044593922 > <PUBCHEM_SHAPE_MULTIPOLES> 117.61 2.79 1.15 0.82 1.75 0.05 0.06 -0.09 -0.36 -0.81 -0.18 -0.02 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 202.316 > <PUBCHEM_SHAPE_VOLUME> 79.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xaf9de838>