molecular structure
- Guideline or reference source
- ISO11238 IDMP Data elements and structures for the unique identification and exchange of regulated information on substances
- Definition
- unambiguous representation of the arrangement of atoms. For the purposes of defining substances, the three dimensional conformations will normally not be captured. Individual conformations or conformers of substances would only be captured in either a general sense for proteins (i.e. denatured) or when a given rotation about a single bond is restricted in such a way that the two different conformers are isolatable from each other and do not interconvert at room temperature. (i.e. substituted biphenyls). NOTE This representation should be generally translatable into a graphical representation.
- Related Term
- moiety
- molecular fragment
- molecular weight
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