Mrv0541 02241211262D 88 95 0 0 0 0 999 V2000 -4.6441 -3.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -3.9181 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.0718 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -5.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -5.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 1.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7865 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -1.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2165 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7865 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7865 -3.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 -2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -2.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -3.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 -2.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 5.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 5.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 28 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 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 31 32 1 0 0 0 0 32 44 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 39 50 1 0 0 0 0 42 43 1 0 0 0 0 43 56 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 51 57 1 0 0 0 0 52 53 1 0 0 0 0 52 58 1 0 0 0 0 53 54 1 0 0 0 0 53 59 1 0 0 0 0 54 55 1 0 0 0 0 54 60 1 0 0 0 0 56 77 1 0 0 0 0 56 78 2 0 0 0 0 57 62 1 0 0 0 0 60 61 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 75 1 0 0 0 0 69 70 1 0 0 0 0 69 72 1 0 0 0 0 70 71 2 0 0 0 0 70 73 1 0 0 0 0 73 74 1 0 0 0 0 75 76 1 0 0 0 0 77 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 85 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 87 1 0 0 0 0 83 84 1 0 0 0 0 83 86 1 0 0 0 0 84 85 2 0 0 0 0 87 88 1 0 0 0 0 M CHG 1 5 1 M END > CHEM027888 > chemdb > COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O > InChI=1S/C57H60O31/c1-76-33-12-23(4-8-29(33)61)5-10-41(65)79-21-39-47(71)50(74)54(88-57-53(49(73)45(69)37(20-58)84-57)87-42(66)11-6-24-13-34(77-2)44(68)35(14-24)78-3)56(86-39)83-36-18-27-31(81-52(36)25-7-9-28(60)30(62)15-25)16-26(59)17-32(27)82-55-51(75)48(72)46(70)38(85-55)22-80-43(67)19-40(63)64/h4-18,37-39,45-51,53-58,69-75H,19-22H2,1-3H3,(H5-,59,60,61,62,63,64,65,66,68)/p+1 > NQJSYOHZDGEHAT-UHFFFAOYSA-O > C57H61O31 > 1242.0756 > 1241.319680234 > 27 > 117.98269970420904 > 0 > 14 > 1 > 0 > 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium > 2.59 > 1.9647999999999994 > -3.98 > 1 > 8 > -1 > 6.647134531577669 > 3.3241417104407742 > -3.6937313749872267 > 475.40000000000015 > 298.79760000000005 > 25 > 0 > 1.32e-01 g/l > 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium > 0 > Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) > 200396-69-6 $$$$