Cyanidin-3-(feruoyl) (sinapoyl)-diglucoside-5-glucoside Mrv2104 06072104232D 82 89 0 0 1 0 999 V2000 8.4527 -8.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 -9.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7382 -7.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7382 -9.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0237 -8.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0237 -9.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1672 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 -10.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8735 -5.7292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8735 -6.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1590 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1590 -6.9667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4445 -5.7292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4445 -6.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5880 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1590 -7.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -6.6153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9610 -7.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -6.2028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2465 -7.8528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5321 -6.6153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5321 -7.4403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4108 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -3.6959 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.8397 -4.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8397 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 -2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2689 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9832 -3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -2.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6978 -2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -3.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 -5.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -5.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 -6.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 -7.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -8.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -9.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3024 -5.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 -7.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 -9.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8816 -9.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0169 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7314 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0170 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4459 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1603 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8748 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5893 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5893 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8748 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1603 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3038 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5961 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3106 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5961 -10.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0250 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7395 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4540 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1685 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1685 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4540 -7.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7396 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8748 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5893 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4540 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7385 -6.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8830 -7.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8830 -9.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5975 -9.0292 0.0000 C 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 38 54 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 56 58 2 0 0 0 0 58 59 1 0 0 0 0 62 61 1 0 0 0 0 60 61 2 0 0 0 0 63 62 2 0 0 0 0 59 60 1 0 0 0 0 64 63 1 0 0 0 0 64 59 2 0 0 0 0 61 65 1 0 0 0 0 53 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 67 69 2 0 0 0 0 69 70 1 0 0 0 0 73 72 1 0 0 0 0 74 72 2 0 0 0 0 71 73 2 0 0 0 0 75 74 1 0 0 0 0 70 71 1 0 0 0 0 70 75 2 0 0 0 0 60 76 1 0 0 0 0 76 77 1 0 0 0 0 74 78 1 0 0 0 0 78 79 1 0 0 0 0 72 80 1 0 0 0 0 73 81 1 0 0 0 0 81 82 1 0 0 0 0 M CHG 1 31 1 M END > PHUB000488 > 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=C(O)C(O)=C4)O[C@@H](COC(=O)\C=C\C4=CC=CC(O)=C4OC)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O > InChI=1S/C54H58O28/c1-71-32-13-22(14-33(72-2)40(32)62)7-11-38(60)74-20-36-42(64)45(67)48(70)53(80-36)82-51-46(68)43(65)37(21-75-39(61)12-9-23-5-4-6-28(58)49(23)73-3)81-54(51)78-34-18-26-30(76-50(34)24-8-10-27(57)29(59)15-24)16-25(56)17-31(26)77-52-47(69)44(66)41(63)35(19-55)79-52/h4-18,35-37,41-48,51-55,63-70H,19-21H2,1-3H3,(H4-,56,57,58,59,60,62)/p+1/b12-9+/t35-,36-,37-,41-,42-,43-,44+,45+,46+,47-,48-,51-,52-,53+,54-/m0/s1 > RBKRYOSBBLRFTC-JEPTWNFHSA-O > C54H59O28 > 1156.037 > 1155.31873768 > 26 > 141 > 0.17925235627443536 > 113.06359492131385 > 0 > 14 > 1 > 0 > 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)-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-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 2.65 > 1.676299999999999 > -3.94 > 1 > 0 > 8 > 0 > 7.966364317740222 > 6.6469590458576535 > -3.685860418065659 > 432.0300000000001 > 283.3020000000001 > 21 > 0 > 1.36e-01 g/l > 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)-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-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$