Mrv0541 02241212192D 67 72 0 0 0 0 999 V2000 -3.3884 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -0.5303 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.9595 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -3.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -4.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5305 -4.6554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1840 -4.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1840 -3.4179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5305 -3.0054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5305 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -5.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -4.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 -3.4179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5318 -4.2429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8173 -4.6554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1029 -4.2429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1029 -3.4179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3884 -4.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -5.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -7.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -8.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -9.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -9.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -9.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -8.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -10.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 -7.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -6.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -5.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -5.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -5.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 -4.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3897 -5.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 -6.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 -7.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -4.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3897 -3.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1041 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3897 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3897 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 -3.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 5 6 2 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 12 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 9 28 1 0 0 0 0 4 20 1 0 0 0 0 2 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 53 1 0 0 0 0 38 20 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 60 1 6 0 0 0 36 37 1 0 0 0 0 36 41 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 6 0 0 0 40 67 1 0 0 0 0 42 43 2 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 45 48 1 0 0 0 0 42 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 54 58 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 2 0 0 0 0 58 60 1 0 0 0 0 61 65 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 66 2 0 0 0 0 64 65 1 0 0 0 0 65 67 1 0 0 0 0 M CHG 1 7 1 M END > CHEM023848 > chemdb > O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O > InChI=1S/C42H40O25/c43-18-4-1-16(2-5-18)3-6-30(51)60-14-26-34(55)35(56)37(58)41(65-26)64-25-11-20-23(62-39(25)17-7-21(45)33(54)22(46)8-17)9-19(44)10-24(20)63-42-38(59)36(57)40(67-32(53)13-29(49)50)27(66-42)15-61-31(52)12-28(47)48/h1-11,26-27,34-38,40-42,55-59H,12-15H2,(H6-,43,44,45,46,47,48,49,50,51,54)/p+1/t26-,27-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 > LVWQQRKFDAHVIR-KJEREKKNSA-O > C42H41O25 > 945.7599 > 945.193691862 > 21 > 87.88428225512035 > 0 > 12 > 1 > 0 > 5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium > 2.49 > 1.43 > -3.66 > 1 > 6 > -2 > 3.54444942926557 > 2.9411755239314608 > -3.9547957027555762 > 405.86 > 222.9226000000001 > 19 > 0 > 2.14e-01 g/l > 5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium > 0 > Dimalonylawobanin > 128508-49-6 $$$$