Mrv0541 02241221422D 66 72 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 -3.3343 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -2.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0477 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3332 -3.6919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6188 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6188 -2.4544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9043 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 -4.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -1.3239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8493 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4368 -2.7529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6118 -2.7529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1993 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -0.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9453 -3.6884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6598 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6598 -2.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9453 -2.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3743 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -6.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -5.7509 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 -4.7704 -5.3384 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 20 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 1 0 0 0 31 32 1 0 0 0 0 50 9 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 6 0 0 0 37 40 1 1 0 0 0 36 41 1 6 0 0 0 35 42 1 1 0 0 0 34 43 1 6 0 0 0 43 44 1 0 0 0 0 49 39 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 48 51 1 1 0 0 0 47 52 1 6 0 0 0 46 53 1 1 0 0 0 53 54 1 0 0 0 0 63 54 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 57 65 1 0 0 0 0 56 66 1 0 0 0 0 M CHG 1 3 1 M END > CHEM023837 > chemdb > OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1 > OUIUOTNTXCBQGM-QJZWRCBTSA-O > C42H47O24 > 935.8082 > 935.245727432 > 22 > 87.82076612281654 > 0 > 15 > 1 > 0 > 2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 1.04 > -1.263700000000004 > -3.07 > 1 > 7 > 0 > 7.967141118948067 > 6.64699765704957 > -3.685860418054653 > 398.2700000000001 > 224.34470000000005 > 14 > 0 > 8.26e-01 g/l > 2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside > 36618-57-2 $$$$