Mrv0541 02241211172D 65 71 0 0 0 0 999 V2000 -3.2149 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -4.3313 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.3575 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -5.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -5.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 4.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 5.5689 0.0000 O 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 11 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 23 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 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 38 50 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 50 1 0 0 0 0 43 44 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 47 53 1 0 0 0 0 48 49 1 0 0 0 0 50 51 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 58 62 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 64 2 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 M CHG 1 5 1 M END > CHEM033577 > chemdb > OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC2OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O > InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-3-5-18(45)6-4-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1 > VYJJDFOUGLIVBC-UHFFFAOYSA-O > C42H47O23 > 919.8088 > 919.25081281 > 21 > 88.83559152784888 > 0 > 14 > 1 > 0 > 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 1.16 > -0.9793000000000034 > -3.10 > 1 > 7 > 0 > 8.312346713732726 > 6.658774773691875 > -3.6789468869085615 > 378.04 > 222.36380000000008 > 14 > 0 > 7.51e-01 g/l > 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside > 140614-88-6 $$$$