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 BMDB0000131 (Glycerol)
753 -OEChem-02282313203D 14 13 0 0 0 0 0 0 0999 V2000 0.0235 -1.3493 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -0.0044 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 -0.0097 -0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.0124 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.6980 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 0.6778 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -0.0966 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 0.7187 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 1.7246 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 1.7136 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 0.6670 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.3033 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -0.9155 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.4634 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 753 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 3 8 5 2 7 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.4 13 0.4 14 0.4 2 -0.68 3 -0.68 4 0.28 5 0.28 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor > <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> 000002F100000001 > <PUBCHEM_MMFF94_ENERGY> 7.8462 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.463 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18261115187881759708 20096714 4 18411981373004497288 21040471 1 18409165532368289128 5460574 1 8358261440540177956 5943 1 11340980957501139630 > <PUBCHEM_SHAPE_MULTIPOLES> 105.87 2.79 1 0.62 0.04 0.22 0.01 -0.26 -0.27 -0.01 0.12 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 185.175 > <PUBCHEM_SHAPE_VOLUME> 70 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000131 (Glycerol)