Mrv0541 10291316152D 32 35 0 0 1 0 999 V2000 5.2128 -17.9975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5016 -17.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 -18.8255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7835 -17.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 -19.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -19.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -18.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -17.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -19.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -17.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -18.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -20.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -17.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -17.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -16.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -18.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 -16.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 -17.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 -16.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 -15.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0747 -16.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -20.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -20.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -21.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 -21.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -20.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 -21.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 -20.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -20.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7739 -21.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7739 -20.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 -22.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 6 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 22 6 1 0 0 0 0 23 22 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 23 2 0 0 0 0 28 23 1 0 0 0 0 29 22 2 0 0 0 0 30 24 1 0 0 0 0 31 26 1 0 0 0 0 32 25 1 0 0 0 0 24 25 2 0 0 0 0 M END > CHEBI:76132 > (+)-catechin-3-O-gallate > A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. > 3 > (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate > C22H18O10 > 442.37230 > 442.09000 > 0 > Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 > InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1 > LSHVYAFMTMFKBA-PZJWPPBQSA-N > 4240294 $$$$