Toggle navigation
MCDB
Browse Metabolites
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Milk Composition Database
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 BMDB0000357 (3-Hydroxybutyric acid)
441 -OEChem-03112021543D 15 14 0 1 0 0 0 0 0999 V2000 -1.1912 -1.0116 -0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 0.6902 -0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -0.9861 0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -0.1460 0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0285 0.8048 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 0.5867 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 0.0619 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -0.7706 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.4851 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 1.4024 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 1.2712 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.1588 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -0.1254 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -1.6345 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 0.2013 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 3 6 10 12 5 8 9 4 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 14 0.4 15 0.5 2 -0.65 3 -0.57 4 0.28 5 0.06 7 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000001B900000001 > <PUBCHEM_MMFF94_ENERGY> 5.1821 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 15913323632388045433 14390081 3 18410576222845730401 16714656 1 18130797749774467005 18185500 45 18411129260035289802 20096714 4 18410014363818926217 21040471 1 17917429774673237153 24536 1 17531232972384253889 29004967 10 17312828168776018609 5460574 1 10087641485700540129 > <PUBCHEM_SHAPE_MULTIPOLES> 126.45 3.13 1.02 0.8 0.46 0.1 -0.03 -0.43 -0.06 -0.01 -0.05 -0.07 0.11 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 231.078 > <PUBCHEM_SHAPE_VOLUME> 80.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000357 (3-Hydroxybutyric acid)