Mrv0541 02241216102D 65 71 0 0 0 0 999 V2000 1.0725 -3.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -2.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 0.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -7.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -6.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -6.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -5.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -4.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -4.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -6.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -6.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -5.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -4.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -5.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 -4.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -5.2664 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.3575 -4.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -3.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -2.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3586 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 -1.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 3.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 4.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 5.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 6.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 6.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 6.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 5.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 7.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 42 2 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 50 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 52 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 0 0 0 0 52 53 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 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 62 65 1 0 0 0 0 63 64 2 0 0 0 0 M CHG 1 36 1 M END > FDB000680 > foodb > CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O > InChI=1S/C42H46O23/c1-15-29(49)39(65-28(48)7-4-16-2-5-18(44)6-3-16)37(57)40(59-15)58-14-27-32(52)34(54)36(56)42(64-27)62-25-12-20-23(60-38(25)17-8-21(46)30(50)22(47)9-17)10-19(45)11-24(20)61-41-35(55)33(53)31(51)26(13-43)63-41/h2-12,15,26-27,29,31-37,39-43,49,51-57H,13-14H2,1H3,(H4-,44,45,46,47,48,50)/p+1 > HYLOPHQDODSUIK-UHFFFAOYSA-O > C42H47O23 > 919.8088 > 919.25081281 > 21 > 89.63105251356866 > 0 > 14 > 1 > 0 > 3-[(6-{[(3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium > 1.68 > -0.17810000000000414 > -3.24 > 1 > 7 > 0 > 7.576682737557765 > 6.611932159141921 > -3.9540783867535003 > 378.04 > 222.801 > 13 > 0 > 5.45e-01 g/l > 3-[(6-{[(3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium > 0 > FDB000680 > Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside $$$$