Cyanidin 3-(sinapoyl)diglucoside-5-glucoside Mrv2104 06072104232D 69 75 0 0 1 0 999 V2000 10.3013 -6.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3013 -7.4326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5868 -6.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 -7.8451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8723 -6.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8723 -7.4326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0158 -7.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 -8.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1579 -7.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -7.3638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5798 -8.1888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8652 -6.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -8.6013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1508 -7.3638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1508 -8.1888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2943 -8.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -9.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -8.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -6.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -7.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -4.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -6.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 -4.4598 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.4585 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 -6.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4584 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -4.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8876 -3.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6019 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6020 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3165 -3.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -6.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 -4.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1736 -6.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1579 -8.6701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8724 -9.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -9.9076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1579 -10.3201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4434 -9.0826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4434 -9.9076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7290 -8.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 -10.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 -11.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5869 -10.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3013 -9.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0158 -6.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7303 -6.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0352 -10.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7496 -9.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -10.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1785 -9.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8930 -10.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6075 -9.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6075 -9.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8930 -8.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1785 -9.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3220 -10.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0365 -9.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3220 -8.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8930 -7.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6075 -7.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0352 -11.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3164 -4.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 2 7 1 6 0 0 0 4 8 1 1 0 0 0 6 9 1 6 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 15 14 1 0 0 0 0 11 16 1 6 0 0 0 13 17 1 1 0 0 0 15 18 1 6 0 0 0 14 19 1 1 0 0 0 19 20 1 0 0 0 0 23 21 2 0 0 0 0 24 22 2 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 26 25 2 0 0 0 0 27 21 1 0 0 0 0 22 21 1 0 0 0 0 28 27 2 0 0 0 0 29 22 1 0 0 0 0 30 28 1 0 0 0 0 30 29 2 0 0 0 0 32 31 1 0 0 0 0 33 31 2 0 0 0 0 34 32 2 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 36 35 2 0 0 0 0 28 31 1 0 0 0 0 36 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 30 40 1 0 0 0 0 10 38 1 1 0 0 0 5 40 1 1 0 0 0 41 9 1 1 0 0 0 43 42 1 0 0 0 0 41 42 1 0 0 0 0 44 43 1 0 0 0 0 45 41 1 0 0 0 0 46 44 1 0 0 0 0 46 45 1 0 0 0 0 45 47 1 6 0 0 0 46 48 1 1 0 0 0 44 49 1 6 0 0 0 43 50 1 1 0 0 0 50 51 1 0 0 0 0 1 52 1 1 0 0 0 52 53 1 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 60 59 1 0 0 0 0 61 59 2 0 0 0 0 58 60 2 0 0 0 0 62 61 1 0 0 0 0 57 58 1 0 0 0 0 57 62 2 0 0 0 0 60 63 1 0 0 0 0 63 64 1 0 0 0 0 59 65 1 0 0 0 0 61 66 1 0 0 0 0 66 67 1 0 0 0 0 54 68 2 0 0 0 0 51 54 1 0 0 0 0 35 69 1 0 0 0 0 M CHG 1 27 1 M END > PHUB000495 > phytohub > COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(O)=C(O)C=C4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O > InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)36(56)39(59)43(68-29)69-41-37(57)33(53)28(14-46)67-44(41)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28+,29+,32-,33+,34+,35+,36-,37-,38-,39+,41+,42-,43-,44+/m1/s1 > KHCIHWRSUJQREL-HMBDQTPVSA-O > C44H51O25 > 979.866 > 979.271393562 > 24 > 120 > 0.1995673761133756 > 94.01659369264763 > 0 > 14 > 1 > 0 > 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 1.29 > -1.484700000000002 > -3.18 > 1 > 0 > 7 > 0 > 7.9711413281162615 > 6.647198283294131 > -3.678946886908562 > 396.50000000000006 > 235.29020000000008 > 16 > 0 > 6.64e-01 g/l > 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$