Mrv0541 02241220402D 66 72 0 0 0 0 999 V2000 -5.5693 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 0.2225 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.1403 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 1.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 2.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9983 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7127 -2.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7127 -3.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9983 -3.9026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2838 -3.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2838 -2.6651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5693 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -3.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9983 -4.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4272 -3.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4272 -2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1417 -2.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -3.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 -3.9024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8610 -3.4899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8610 -2.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1465 -2.2524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 -2.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2825 -2.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -2.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -3.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -2.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -3.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7114 -3.9025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9970 -3.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9970 -2.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7114 -2.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7114 -1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -3.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 -3.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -7.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -8.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -8.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -9.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -8.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -8.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -6.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -6.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -5.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -5.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -5.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -10.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -9.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 4 26 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 9 49 1 0 0 0 0 12 19 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 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 1 0 0 0 24 27 1 6 0 0 0 23 28 1 1 0 0 0 22 29 1 6 0 0 0 21 30 1 1 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 37 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 36 37 1 0 0 0 0 37 38 1 1 0 0 0 36 39 1 6 0 0 0 35 40 1 1 0 0 0 34 41 1 6 0 0 0 33 42 1 1 0 0 0 42 63 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 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 1 0 0 0 47 38 1 6 0 0 0 46 50 1 1 0 0 0 45 51 1 6 0 0 0 44 52 1 1 0 0 0 52 53 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 57 65 1 0 0 0 0 58 66 1 0 0 0 0 M CHG 1 7 1 M END > CHEM025963 > chemdb > OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)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(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)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 > YZJPIJNLTTVHHD-GXKMNUNHSA-O > C42H47O24 > 935.8082 > 935.245727432 > 22 > 88.83048570422143 > 0 > 15 > 1 > 0 > 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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 > 1.21 > -1.263700000000004 > -3.05 > 1 > 7 > 0 > 7.96714112066707 > 6.646997658345155 > -3.6858411923595105 > 398.2700000000001 > 224.34470000000005 > 14 > 0 > 8.59e-01 g/l > 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-(caffeoyl-sophoroside) 5-glucoside $$$$