Marvin 09171316092D 53 59 0 0 1 0 999 V2000 5.1778 -18.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 -17.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -17.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 -18.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 -18.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 -17.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3276 -17.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 -17.6334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0446 -18.4665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3209 -18.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 -19.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -18.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7610 -17.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7620 -16.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4767 -15.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1911 -16.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1862 -17.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4710 -17.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 -17.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9073 -15.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 -15.6723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8822 -14.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5993 -14.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6045 -15.2609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1703 -14.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -15.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 -15.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -15.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -14.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -14.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -14.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 -15.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -14.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -13.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -12.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7317 -13.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 -14.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 -14.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4484 -14.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4445 -12.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -17.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 -16.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0434 -20.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -19.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4723 -20.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1867 -19.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4723 -20.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 -20.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6157 -19.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 -20.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6157 -21.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1867 -21.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1867 -22.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 19 1 0 0 0 0 8 9 1 0 0 0 0 16 20 1 0 0 0 0 21 26 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 4 11 1 0 0 0 0 21 24 1 0 0 0 0 25 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 3 1 1 0 0 0 2 3 1 0 0 0 0 25 26 2 0 0 0 0 9 12 1 6 0 0 0 26 27 1 0 0 0 0 3 6 2 0 0 0 0 27 28 2 0 0 0 0 1 2 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 5 4 2 0 0 0 0 14 15 1 0 0 0 0 29 31 1 0 0 0 0 4 1 1 0 0 0 0 24 32 1 6 0 0 0 15 16 2 0 0 0 0 5 10 1 0 0 0 0 33 34 2 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 6 7 1 0 0 0 0 35 36 2 0 0 0 0 17 18 2 0 0 0 0 36 37 1 0 0 0 0 18 13 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 23 33 1 6 0 0 0 8 13 1 6 0 0 0 37 39 1 0 0 0 0 7 8 1 0 0 0 0 36 40 1 0 0 0 0 2 41 1 0 0 0 0 27 42 1 0 0 0 0 12 44 1 0 0 0 0 44 43 2 0 0 0 0 44 45 1 0 0 0 0 46 45 2 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 52 2 0 0 0 0 52 50 1 0 0 0 0 50 48 2 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 M END > CHEBI:75647 > procyanidin B2 3'-O-gallate > A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B2. > 3 > (-)-epicatechin-(4beta->8)-(-)-epicatechin-3'-O-gallate > (2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate > C37H30O16 > 730.62450 > 730.15338 > 0 > O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 > InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34-,35-/m1/s1 > VLFKNLZNDSEVBZ-BTWXELLASA-N > 4903080 > 17226517 $$$$