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Version 1.4
Chemical Structure Search
Structure Search
Molecular Weight
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Mrv2104 03132311252D 16 16 0 0 0 0 999 V2000 18.3383 -20.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9097 -20.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9181 -18.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3470 -18.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9225 -17.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3514 -17.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9353 -15.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6260 -19.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6304 -18.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6392 -17.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2230 -14.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6435 -16.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9313 -15.9385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5067 -15.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2274 -13.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3599 -15.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 M END
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(+)-Catechin Mrv1572001071604202D 21 23 0 0 1 0 999 V2000 2.0414 -2.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -2.2589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6125 -2.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -2.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -3.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 0.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 11 1 0 0 0 0 8 7 1 0 0 0 0 4 5 1 0 0 0 0 M END
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PHUB000998
Score: 1.0
Perillyl glycine
metabolite
C
12
H
17
NO
3
Mono mass: 223.120843411