Mrv0541 02241223282D 95104 0 0 0 0 999 V2000 0.2303 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.4228 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.2303 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 -4.7704 -6.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0559 -5.7509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0560 -4.9259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7705 -4.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3415 -6.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -6.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6283 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6283 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6283 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7717 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7717 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4862 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4862 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2007 -4.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 0.0241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0573 0.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7718 0.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7718 -0.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0573 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4862 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4862 0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6283 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6283 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7237 -0.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5487 -0.4989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9612 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5487 -1.9279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7237 -1.9279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3112 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3112 -2.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9612 -2.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7862 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9612 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7862 0.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 2 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 27 9 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 6 0 0 0 25 29 1 1 0 0 0 24 30 1 6 0 0 0 23 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 33 37 2 0 0 0 0 35 38 2 0 0 0 0 44 36 1 6 0 0 0 45 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 43 46 1 1 0 0 0 42 47 1 6 0 0 0 41 48 1 6 0 0 0 48 49 1 0 0 0 0 51 39 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 50 55 2 0 0 0 0 56 55 1 0 0 0 0 55 54 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 56 59 1 0 0 0 0 57 60 2 0 0 0 0 53 61 1 0 0 0 0 59 62 1 0 0 0 0 64 62 2 0 0 0 0 62 65 1 0 0 0 0 63 64 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 63 67 2 0 0 0 0 67 68 1 0 0 0 0 58 69 1 0 0 0 0 75 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 70 75 1 0 0 0 0 74 76 1 6 0 0 0 73 77 1 1 0 0 0 72 78 1 6 0 0 0 71 79 1 6 0 0 0 79 80 1 0 0 0 0 86 76 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 81 86 1 0 0 0 0 85 87 1 6 0 0 0 84 88 1 1 0 0 0 83 89 1 6 0 0 0 82 90 1 6 0 0 0 90 91 1 0 0 0 0 48 92 2 0 0 0 0 29 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 M CHG 1 3 1 M END > CHEM023970 > chemdb > OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](OC(O)=O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C58H58O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90-32)87-29-12-22-24(64)8-20(62)9-27(22)85-46(29)18-3-6-23(63)25(65)7-18/h1-12,30-32,36-38,40-45,48,50-52,54-57,59-60,69-71,73-78H,13-16H2,(H7-,61,62,63,64,65,66,72,79,80,81,82)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44+,45+,48-,50+,51+,52+,54-,55+,56+,57-/m0/s1 > YERRMQLRUTYSSR-VHDGMHTISA-O > C58H59O37 > 1348.0669 > 1347.273517902 > 33 > 126.09647127895285 > 0 > 19 > 1 > 0 > 3-{[(2S,3R,4S,5R,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-4-(carboxyoxy)-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium > 1.03 > -2.808499999999997 > -3.36 > 1 > 10 > -2 > 6.050928405420122 > 2.6917041891686315 > -5.249391472205397 > 593.6200000000002 > 305.98659999999995 > 22 > 0 > 5.98e-01 g/l > 3-{[(2S,3R,4S,5R,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-4-(carboxyoxy)-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium > 0 > (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate > 289656-02-6 $$$$