Cyanidin 3-(p-coumaroyl)diglucoside-5-glucoside Mrv2104 06072104232D 65 71 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 -8.6548 0.0000 O 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 59 63 1 0 0 0 0 54 64 2 0 0 0 0 51 54 1 0 0 0 0 35 65 1 0 0 0 0 M CHG 1 27 1 M END > PHUB000493 > phytohub > OC[C@H]1O[C@@H](OC2=C3C=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O > 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)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1/t26-,27+,28+,30-,31+,32+,33+,34-,35-,36-,37+,39+,40-,41-,42+/m1/s1 > YIQGOIVRQGYHKC-QNUABCLLSA-O > C42H47O23 > 919.814 > 919.250264194 > 22 > 112 > 0.20165224361864675 > 88.08403270365713 > 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-hydroxyphenyl)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 > 1.19 > -0.9793000000000034 > -3.09 > 1 > 0 > 7 > 0 > 7.975606213497508 > 6.647419935028555 > -3.678946886908562 > 378.04 > 222.36380000000008 > 14 > 0 > 7.80e-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-hydroxyphenyl)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 $$$$