Mrv0541 02241212192D 65 71 0 0 0 0 999 V2000 -3.5357 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -1.2375 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.1068 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6778 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0366 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0366 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6778 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6778 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6791 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9647 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2502 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2502 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5357 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3936 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3936 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1081 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1068 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3923 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3923 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1068 -7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1068 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -11.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -11.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -13.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -13.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -10.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -10.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -10.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -13.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 9 28 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 1 0 0 0 25 24 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 25 32 1 1 0 0 0 26 27 1 0 0 0 0 26 29 1 6 0 0 0 27 28 1 1 0 0 0 30 50 1 0 0 0 0 38 18 1 1 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 40 1 1 0 0 0 36 35 1 0 0 0 0 35 41 1 6 0 0 0 36 37 1 0 0 0 0 36 42 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 6 0 0 0 40 43 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 47 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 1 0 0 0 48 51 1 6 0 0 0 45 52 1 6 0 0 0 46 64 1 1 0 0 0 47 53 1 6 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 54 59 2 0 0 0 0 54 55 1 0 0 0 0 62 55 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 60 63 2 0 0 0 0 60 64 1 0 0 0 0 58 65 1 0 0 0 0 M CHG 1 7 1 M END > CHEM023957 > chemdb > C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C/C1=CC=C(O)C=C1 > InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 > YLRJRFOZRJMCAN-HELXGBBCSA-O > C42H47O23 > 919.8088 > 919.25081281 > 21 > 88.96450113066437 > 0 > 14 > 1 > 0 > 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium > 1.67 > -0.17810000000000414 > -3.27 > 1 > 7 > 0 > 7.576683233552375 > 6.611932219481386 > -3.9479275433045986 > 378.0400000000001 > 222.80100000000002 > 13 > 0 > 5.08e-01 g/l > 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium > 0 > Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside > 207514-92-9 $$$$