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Table 1 Example of a molecular formula search for C15H12O7 in different chemical databases. Search date: July 2007

From: Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm

Database name

Compounds found

Total database entries

Chemical Abstracts (CAS)

181

24,000,000

Beilstein Database (MDL)

166

8,000,000

Dictionary of Natural Products (DNP)

129

170,000

PubChem (NIH)

19

800,000

Available Chemicals Directory (MDL)

6

400,000

ChemIDplus (NIH)

6

370,000

KEGG (Kyoto University)

3

13,000

NIST05 (NIST mass spectral database)

2

163,000

MOLGEN molecular isomer generator (allowing 2 benzene groups; 1 ether group, 1 keto group; 5 hydroxy groups)

788,000

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