Cyanidin-3-(sinapoyl)-triglucoside-5-glucoside Mrv2104 06072104232D 80 87 0 0 1 0 999 V2000 9.8736 -8.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8736 -9.2202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1591 -7.9827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1591 -9.6327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4446 -8.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4446 -9.2202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5880 -9.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1590 -10.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2943 -5.9202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2943 -6.7452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5798 -5.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -7.1577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8654 -5.9202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8654 -6.7452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0088 -5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0088 -7.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -7.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1509 -7.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 -6.8063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3819 -7.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -6.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6673 -8.0438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9529 -6.8063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9529 -7.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8317 -4.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -5.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -3.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -4.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -5.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5461 -3.8869 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.2606 -4.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5461 -5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2605 -5.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9751 -3.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9751 -3.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6896 -4.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6897 -2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4041 -3.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4041 -3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 -2.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -6.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -3.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 -5.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -5.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -6.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -8.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -8.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -9.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7233 -5.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 -7.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 -9.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3025 -9.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 -10.4577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4447 -10.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4447 -11.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7301 -12.1077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0157 -10.8702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0157 -11.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3012 -10.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3012 -12.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 -12.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1591 -12.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8736 -11.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5881 -12.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3026 -11.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -12.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0170 -12.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7315 -11.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4459 -12.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1605 -10.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1605 -11.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4459 -10.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7315 -10.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8749 -10.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5894 -10.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8749 -12.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4459 -12.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1603 -13.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6898 -1.8245 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 1 0 0 0 4 8 1 6 0 0 0 10 9 1 0 0 0 0 11 9 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 14 13 1 0 0 0 0 9 15 1 1 0 0 0 10 16 1 6 0 0 0 12 17 1 1 0 0 0 14 18 1 6 0 0 0 20 19 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 24 23 1 0 0 0 0 27 25 2 0 0 0 0 28 26 2 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 30 29 2 0 0 0 0 31 25 1 0 0 0 0 26 25 1 0 0 0 0 32 31 2 0 0 0 0 33 26 1 0 0 0 0 34 32 1 0 0 0 0 34 33 2 0 0 0 0 36 35 1 0 0 0 0 37 35 2 0 0 0 0 38 36 2 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 40 39 2 0 0 0 0 32 35 1 0 0 0 0 40 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 34 44 1 0 0 0 0 19 42 1 1 0 0 0 21 45 1 6 0 0 0 23 46 1 1 0 0 0 24 47 1 6 0 0 0 22 48 1 1 0 0 0 48 49 1 0 0 0 0 13 44 1 1 0 0 0 15 50 1 0 0 0 0 3 18 1 1 0 0 0 5 51 1 6 0 0 0 6 52 1 1 0 0 0 7 53 1 0 0 0 0 54 52 1 1 0 0 0 56 55 1 0 0 0 0 54 55 1 0 0 0 0 57 56 1 0 0 0 0 58 54 1 0 0 0 0 59 57 1 0 0 0 0 59 58 1 0 0 0 0 58 60 1 6 0 0 0 59 61 1 1 0 0 0 57 62 1 6 0 0 0 56 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 66 68 2 0 0 0 0 68 69 1 0 0 0 0 72 71 1 0 0 0 0 73 71 2 0 0 0 0 70 72 2 0 0 0 0 74 73 1 0 0 0 0 69 70 1 0 0 0 0 69 74 2 0 0 0 0 71 75 1 0 0 0 0 75 76 1 0 0 0 0 72 77 1 0 0 0 0 70 78 1 0 0 0 0 78 79 1 0 0 0 0 38 80 1 0 0 0 0 M CHG 1 31 1 M END > PHUB000497 > phytohub > COC1=CC=C(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](CO)O[C@H](O[C@@H]4[C@@H](OC5=CC6=C(O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)C=C(O)C=C6[O+]=C5C5=CC=C(O)C(O)=C5)O[C@@H](CO)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1O > InChI=1S/C50H60O30/c1-69-23-7-4-17(44(70-2)35(23)61)5-8-31(57)71-16-30-34(60)38(64)41(67)48(78-30)79-45-36(62)29(15-53)76-49(42(45)68)80-46-39(65)33(59)28(14-52)77-50(46)74-26-12-20-24(72-43(26)18-3-6-21(55)22(56)9-18)10-19(54)11-25(20)73-47-40(66)37(63)32(58)27(13-51)75-47/h3-12,27-30,32-34,36-42,45-53,58-60,62-68H,13-16H2,1-2H3,(H3-,54,55,56,61)/p+1/b8-5+/t27-,28-,29-,30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42-,45+,46-,47-,48+,49+,50-/m0/s1 > PSXOXXIHLFWCTA-MIAYFPRTSA-O > C50H61O30 > 1142.007 > 1141.324216984 > 29 > 141 > 0.18322113639302573 > 108.19270567436945 > 0 > 17 > 1 > 0 > 3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0.74 > -3.6014000000000004 > -2.68 > 1 > 0 > 8 > 0 > 7.97080667195365 > 6.647181574865453 > -3.685841193231655 > 475.65000000000015 > 267.7035000000001 > 19 > 0 > 2.46e+00 g/l > 3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$