Ketcher 06302217522D 1 1.00000 0.00000 0 74 81 0 1 0 999 V2000 8.2813 -3.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -5.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1474 -4.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1474 -5.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -3.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -4.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -3.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2813 -5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2813 -6.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8794 -4.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -3.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6115 -4.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4774 -3.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6115 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6115 -1.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4774 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3435 -2.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8794 -5.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -5.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -6.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8794 -7.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6115 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4775 -8.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -8.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -9.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8794 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6115 -7.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4775 -6.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3435 -7.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2094 -8.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3435 -8.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2094 -6.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0756 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9414 -8.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0756 -7.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9414 -6.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -8.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -9.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1474 -10.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1475 -11.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 -11.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2813 -12.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -13.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -14.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2813 -9.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1475 -14.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 -14.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1474 -13.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 -15.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -16.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -15.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -17.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -18.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -17.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 -17.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -16.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -17.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 -17.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 -15.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -16.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4153 -7.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -6.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -8.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -9.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -8.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -7.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4153 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2813 -8.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -6.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -7.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2094 -5.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 1 3 1 0 0 0 7 2 1 0 0 0 2 9 2 0 0 0 9 4 1 0 0 0 6 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 6 11 2 0 0 0 5 20 2 0 0 0 20 11 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 13 12 2 0 0 0 12 14 1 0 0 0 16 13 1 0 0 0 16 18 2 0 0 0 14 15 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 22 21 1 1 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 28 1 0 0 0 28 26 1 0 0 0 26 24 1 0 0 0 24 29 1 0 0 0 24 25 1 1 0 0 26 27 1 6 0 0 28 39 1 1 0 0 29 30 1 6 0 0 31 30 1 1 0 0 34 31 1 0 0 0 31 33 1 0 0 0 34 37 1 0 0 0 33 32 1 0 0 0 32 35 1 0 0 0 35 37 1 0 0 0 34 74 1 6 0 0 35 36 1 6 0 0 37 38 1 1 0 0 41 42 1 0 0 0 42 43 2 0 0 0 43 44 1 0 0 0 41 47 2 0 0 0 45 44 2 0 0 0 44 50 1 0 0 0 46 45 1 0 0 0 49 46 2 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 49 51 1 0 0 0 40 41 1 0 0 0 39 40 1 0 0 0 52 51 1 1 0 0 52 53 1 0 0 0 52 59 1 0 0 0 53 58 1 0 0 0 58 56 1 0 0 0 56 54 1 0 0 0 54 59 1 0 0 0 54 55 1 1 0 0 56 57 1 6 0 0 58 61 1 1 0 0 59 60 1 6 0 0 61 62 1 0 0 0 63 10 1 1 0 0 63 64 1 0 0 0 63 70 1 0 0 0 64 69 1 0 0 0 69 67 1 0 0 0 67 65 1 0 0 0 65 70 1 0 0 0 65 66 1 1 0 0 67 68 1 6 0 0 69 72 1 1 0 0 70 71 1 6 0 0 72 73 1 0 0 0 M CHG 2 6 1 8 -1 M END > CHEBI:192528 > cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-beta-D-glucoside > 2 > anthocyanin A6 > C47H54O27 > 1050.922 > 1050.28525 > 0 > C1=C(C=C(C2=C1[O+]=C(C(=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)COC(/C=C/C5=CC=C(C=C5)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)=O)C7=CC(=C(C=C7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)[O-] > InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/b8-3+/t24-,28-,29-,30-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44+,45-,46-,47-/m1/s1 > OPWPCWHMCUWCGG-ILBDJVNJSA-N > 17292360 $$$$