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. 2010 Sep 9;26(20):2647–2648. doi: 10.1093/bioinformatics/btq476

Table 1.

Example result converting seven PubChem CIDs

NAME PubChem CID InChI Hash Key KEGG CAS ChEBI LIPID MAPS HMDB Formula Exact Mass
2-Undecanone 8163 KYWIYKKSMDLRDC-UHFFFAOYSA-N C01875 112-12-9 17 700 LMFA12000002 C11H22O 170.167
Apigenin 5 280 443 KZNIFHPLKGYRTM-UHFFFAOYSA-N C01477 520-36-5 18 388 LMPK12110005 HMDB02124 C15H10O5 270.053
l-valine 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N C00183 72-18-4 16 414 HMDB00883 C5H11NO2 117.079
Valine 1182 KZSNJWFQEVHDMF-UHFFFAOYSA-N C16436 516-06-3 LMFA01100046 C5H11NO2 117.079
Igepal CA (630) 24 775 LBCZOTMMGHGTPH-UHFFFAOYSA-N C18H30O3 294.219
N-carbamoyl- glutamic acid 3 679 006 LCQLHJZYVOQKHU-UHFFFAOYSA-N C6H10N2O5 190.059
Pyruvic acid 1060 LCTONWCANYUPML-UHFFFAOYSA-N C00022 127-17-3 32 816 LMFA01060077 HMDB00243 C3H4O3 88.016