Mrv0541 02241223282D 63 69 0 0 0 0 999 V2000 -2.2203 -2.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 0.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -1.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 0.4460 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.0769 0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 1.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 2.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -2.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -3.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6375 -3.6790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3520 -3.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3520 -2.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6375 -2.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0665 -2.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -4.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -3.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -4.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 -3.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 -4.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -4.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9348 -5.7415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2204 -6.1540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5059 -5.7415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5059 -4.9165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7914 -6.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 -6.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -6.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -4.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -0.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -1.9819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5735 -1.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5735 -0.9021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2410 -0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -2.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9360 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6505 -4.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6505 -5.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9360 -6.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -5.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -4.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -4.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -3.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3650 -6.1540 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 8 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 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 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 27 11 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 24 29 1 1 0 0 0 23 30 1 1 0 0 0 30 31 1 0 0 0 0 25 32 1 1 0 0 0 38 31 1 1 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 37 39 1 6 0 0 0 36 40 1 1 0 0 0 35 41 1 6 0 0 0 34 42 1 1 0 0 0 42 43 1 0 0 0 0 52 28 1 1 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 44 48 1 0 0 0 0 48 49 1 1 0 0 0 47 50 1 6 0 0 0 46 51 1 1 0 0 0 45 52 1 0 0 0 0 61 43 1 0 0 0 0 53 54 2 0 0 0 0 54 55 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 53 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 55 63 1 0 0 0 0 M CHG 1 12 1 M END > CHEM023835 > chemdb > O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O > InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(47)56-13-27-30(48)33(51)36(54)40(62-27)58-15-28-31(49)34(52)38(57-14-26-32(50)35(53)39(55)60-26)41(63-28)61-25-12-20-22(45)10-19(43)11-24(20)59-37(25)17-4-7-21(44)23(46)9-17/h1-12,26-28,30-36,38-41,48-55H,13-15H2,(H4-,42,43,44,45,46,47)/p+1/t26?,27-,28-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40-,41-/m1/s1 > DSNJFXGJHCAMAO-SYBXGXIYSA-O > C41H45O22 > 889.7828 > 889.240248124 > 20 > 84.91150364880062 > 0 > 13 > 1 > 0 > 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium > 2.01 > 0.2397999999999978 > -3.29 > 1 > 7 > 0 > 7.453379957428975 > 6.387898427650165 > -3.944210199924709 > 357.81 > 216.67020000000005 > 14 > 0 > 4.76e-01 g/l > 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium > 0 > Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside) $$$$