Marvin 09181316282D 53 59 0 0 1 0 999 V2000 3.8572 -8.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -7.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -6.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -8.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -8.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 -7.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 -6.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 -7.2311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7239 -8.0642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0002 -8.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -9.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 -8.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 -6.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 -5.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 -5.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8704 -5.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8655 -6.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1503 -7.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 -7.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5866 -5.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -5.2700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5615 -3.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -4.0310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2838 -4.8586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8496 -4.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -4.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -5.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 -4.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -3.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -3.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -5.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 -3.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 -2.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 -2.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 -3.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 -4.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1277 -4.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 -2.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -6.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 -6.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 -9.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 -9.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1516 -9.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -9.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1516 -10.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5805 -9.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2950 -9.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5805 -10.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2950 -10.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -10.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 -11.7789 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 6 0 0 0 2 3 1 0 0 0 0 25 26 2 0 0 0 0 9 12 1 1 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 1 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:75662 > procyanidin B3 3'-O-gallate > A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. > 3 > (+)-catechin-(4alpha->8)-(+)-catechin-3'-O-gallate > (2R,2'R,3S,3'S,4S)-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+/m0/s1 > VLFKNLZNDSEVBZ-LBSACNJESA-N > 10638310 $$$$