How to add a new compound that matches to a preexisting generic structure.

You are adding a new compound to the table, and you have identified a preexisting structure that either matches the new compound or can be modified to match it.

  1. If the new compound's structure does not match a current structure but will match one if you modify a current structure:
    1. Use your browser to find a compound in the Table of PPAPs that resembles the new compound as much as possible, and note its name.
    2. Find the ChemDraw document associated with the noted compound.
    3. Open the ChemDraw file.
    4. Modify the ChemDraw drawing to make the structure more generic, and update the R and X groups of the compounds already associated with the structure.
  2. Return to your browser, and determine where in the list of compounds associated with the now-matching generic structure you wish to insert the new compound. Generally, we list compounds associated with a particular generic structure from lower to higher weight and from less oxidized to more oxidized. For example:
    1. List compounds where R1 = i-Pr before compounds where R1 = Ph.
    2. Among compounds where R1 = i-Pr, list compounds where R2 = prenyl before compounds where R2 = 3-methyl-3-hydroxybutyl, and list the latter before compounds where R2 = geranyl.
    3. Don't sweat it if it's not clear where to insert a compound in a list.
  3. Note the name of the compound immediately preceding or following your chosen insertion position, which we will call an anchor compound.

  4. In ../data.js, search for the name of the anchor compound.
  5. Identify the five-membered array associated with the anchor compound. Each compound's array begins with  [ [ ' (or, if the structure is a singleton structure,  [ '') and ends with  ],, where is a tab character.

    Example of a five-membered array corresponding to a compound associated with a generic structure:

    	[	[	'i-Pr',
    			'prenyl',
    			'H',
    			'prenyl',
    			'X = OH'
    		],
    		['olympiforin B', 'c'], // footnote c 
    		'H. olympicum L.',
    		'+9.8 (0.116, m)',
    		['Ilieva 2023', 'doi.org/10.3390/plants12071500']
    	],
    

    Example of a five-membered array of a compound associated with a singleton structure:

    	[	'',
    		['olympiforin B', 'c'], // footnote c 
    		'H. olympicum L.',
    		'+9.8 (0.116, m)',
    		['Ilieva 2023', 'doi.org/10.3390/plants12071500']
    	]
    

    There are always five members of each array, although some members may themselves be arrays containing multiple members.

  6. Copy the five-membered array associated with the anchor compound, and insert the duplicate before or after the anchor compound's five-membered array. (Make sure there are commas after each five-membered array associated with this structure, except the last one.) Hereafter we will refer to the duplicated array as the new compound's array.
  7. Modify the first member of the new compound's five-membered array so that the R and X groups correctly define the new compound with respect to its associated structure.
    1. Hyperlink a lavandulyl group to https://en.wikipedia.org/wiki/Lavandulyl_acetate.
    2. Add footnote [g] to an isolavandulyl (2-isopropenyl-5-methyl-5-hexenyl) group.
    3. Add footnote [h] to an ω-isogeranyl ((2E)-3,7-dimethyl-2,7-octadien-1-yl) group.
    4. If a side chain bears a stereocenter with an assigned configuration, and the compound is in the opposite enantiomeric series to the associated generic structure, then the R group's configuration (R or S) should be opposite to that indicated in the original paper. For example, see the entry for garcimultinone H.
  8. Replace the existing name, source, and optical rotation in the new compound's five-membered array with the correct values.
  9. The fifth member of the five-membered array represents the reference or references. A single two-string array represents a single reference:
    		['W. Gao 2016a', 'doi.org/10.1021/acs.jnatprod.5b01063']
    
    and an array of two-string arrays represents multiple references:
    		[	['Charchoglyan 2007', 'doi.org/10.1016/j.phytochem.2007.06.004'],
    			['Sparling 2015', 'doi.org/10.1021/acs.orglett.5b01121']
    		]
    
    1. If the current member is an array of two-string arrays, modify it so that it is a single two-string array.
      1. Delete all the lines in the array except the first one.
      2. Delete the comma at the end of the line.
      3. Delete the [  at the beginning of the line.
    2. Edit the single two-string array so that it refers to the appropriate reference.

  10. Obtain and save the new compound's MOL representation.
  11. Return to the previous page.