Mrv0541 02241223282D 76 83 0 0 0 0 999 V2000 0.2303 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.4228 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.2303 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -2.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0477 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3332 -3.6919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6188 -3.2794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6188 -2.4544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9043 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 -4.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 -3.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -1.3239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8493 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4368 -2.7529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6118 -2.7529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1993 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -0.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9453 -3.6884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6598 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6598 -2.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9453 -2.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3743 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -6.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -8.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -9.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7704 -9.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0559 -9.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0559 -8.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7704 -7.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3414 -7.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -9.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -10.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1993 -9.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1993 -10.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 2 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 27 20 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 6 0 0 0 25 29 1 1 0 0 0 24 30 1 6 0 0 0 23 31 1 1 0 0 0 31 32 1 0 0 0 0 50 9 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 6 0 0 0 37 40 1 1 0 0 0 36 41 1 6 0 0 0 35 42 1 1 0 0 0 34 43 1 6 0 0 0 43 44 1 0 0 0 0 49 39 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 48 51 1 1 0 0 0 47 52 1 6 0 0 0 46 53 1 1 0 0 0 53 54 1 0 0 0 0 63 54 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 55 60 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 63 64 2 0 0 0 0 57 65 1 0 0 0 0 71 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 66 71 1 0 0 0 0 70 72 1 6 0 0 0 69 73 1 1 0 0 0 68 74 1 6 0 0 0 67 75 1 1 0 0 0 75 76 1 0 0 0 0 M CHG 1 3 1 M END > FDB001579 > foodb > OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+,48+/m1/s1 > JSIMVXMJRFINRS-ZOPAOLMESA-O > C48H57O28 > 1081.9494 > 1081.30363624 > 26 > 102.79768196163305 > 0 > 17 > 1 > 0 > 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)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}-1λ⁴-chromen-1-ylium > 0.21 > -3.6426000000000007 > -3.03 > 1 > 8 > 0 > 7.991501240338164 > 6.648189894584474 > -3.6789468869085615 > 457.19000000000017 > 254.50820000000004 > 17 > 0 > 1.04e+00 g/l > 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)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}-1λ⁴-chromen-1-ylium > 0 > FDB001579 > Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside $$$$