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Version 1.4
Chemical Structure Search
Structure Search
Molecular Weight
Search by chemical structure
Mrv2104 02172313382D 13 13 0 0 0 0 999 V2000 0.2455 2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 0.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 2.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 0.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 0.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 7 1 0 0 0 0 6 11 2 0 0 0 0 5 12 2 0 0 0 0 9 13 2 0 0 0 0 9 10 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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PHUB002604
Score: 1.0
Caffeoyl-o-quinone
metabolite
C
9
H
6
O
4
Mono mass: 178.026608673