Toggle navigation
Browse
Library
Virtual Board
Providers
Production/Isolation Methods
About
How It Works
Video Tutorial
Charter of Good Practices
Contact Us
Links
FoodBAll Project
FooDB
Obtaining Commercial Standards
Register
Log In
foodcomex_compounds
Search
Showing structure for FDB008295 (2-Oxopropanal)
880 -OEChem-02282313143D 9 8 0 0 0 0 0 0 0999 V2000 -0.4619 1.3215 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -0.0412 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -0.7303 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 0.1006 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -0.6506 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -1.3608 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.3471 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.0749 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -1.7483 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 880 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 2 -0.57 3 0.06 4 0.51 5 0.51 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000037000000001 > <PUBCHEM_MMFF94_ENERGY> 2.1777 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.155 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295298235127158691 16714656 1 18343028812767445086 20096714 4 17905329524560734048 21015797 1 9727048972053722867 21040471 1 17834394523173046436 29004967 10 18336551619854112763 5460574 1 9295297135462628067 5943 1 14462037123675862777 > <PUBCHEM_SHAPE_MULTIPOLES> 91.16 2.05 1.07 0.58 0.21 0.28 0 -0.49 0 -0.2 0 -0.03 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 163.584 > <PUBCHEM_SHAPE_VOLUME> 58.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB008295 (2-Oxopropanal)