44256770 CDK 0409211652 66 71 0 0 0 0 0 0 0 0999 V2000 7.0943 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 -0.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4042 1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3661 -2.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9468 -1.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9659 0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5236 -1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9945 2.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 2.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2238 -2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5618 2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5809 3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5390 0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0943 -1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -0.1914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3757 -1.4334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6660 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0948 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6755 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6654 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8045 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6946 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2657 1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9754 1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7041 2.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7807 1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5430 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7906 2.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4234 2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2333 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4329 3.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9525 -1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8522 2.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1521 3.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6622 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3814 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3909 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0910 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1101 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8103 -1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8198 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 32 1 0 0 0 0 2 34 1 0 0 0 0 25 3 1 6 0 0 0 3 40 1 0 0 0 0 29 4 1 1 0 0 0 4 37 1 0 0 0 0 26 5 1 1 0 0 0 6 28 1 0 0 0 0 34 7 1 6 0 0 0 7 38 1 0 0 0 0 30 8 1 1 0 0 0 9 31 1 0 0 0 0 10 33 1 0 0 0 0 11 35 1 0 0 0 0 11 48 1 0 0 0 0 12 36 1 0 0 0 0 12 50 1 0 0 0 0 13 42 2 0 0 0 0 13 43 1 0 0 0 0 14 40 2 0 0 0 0 15 47 1 0 0 0 0 16 48 2 0 0 0 0 17 50 2 0 0 0 0 18 52 1 0 0 0 0 19 52 2 0 0 0 0 20 56 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 58 2 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 44 2 0 0 0 0 38 41 1 0 0 0 0 38 43 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 45 1 0 0 0 0 42 46 1 0 0 0 0 43 49 1 0 0 0 0 44 47 1 0 0 0 0 45 52 1 0 0 0 0 46 47 2 0 0 0 0 48 51 1 0 0 0 0 49 53 2 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 51 58 1 0 0 0 0 53 56 1 0 0 0 0 54 57 2 0 0 0 0 55 60 2 0 0 0 0 56 59 2 0 0 0 0 57 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 2 0 0 0 0 64 66 2 0 0 0 0 65 66 1 0 0 0 0 M CHG 1 13 1 M END > CHEBI:169648 > Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside) > 2 > 3-[[(3S,4R,6S)-3-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid > C42H41O24 > 929.765 > 929.19823 > 1 > O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C=C6)COC(=O)CC(O)=O > InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27?,28?,34-,35?,36-,37?,38?,40-,41-,42-/m1/s1 > JJJMVXFRCMSVEA-MGJFSSHNSA-O > LMPK12010165 $$$$