Mrv0541 02241209292D 73 80 0 0 0 0 999 V2000 2.1436 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 2.2688 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 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 42 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 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 38 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 51 63 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 62 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 60 1 0 0 0 0 58 59 1 0 0 0 0 63 64 1 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 72 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 67 70 1 0 0 0 0 68 69 1 0 0 0 0 72 73 1 0 0 0 0 M END > CHEM030006 > chemdb > COC1=C(C=CC=C1)C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)C1O > InChI=1S/C47H56O26/c1-16-28(51)33(56)36(59)44(65-16)64-15-26-31(54)35(58)42(73-45-37(60)34(57)30(53)25(14-48)69-45)47(70-26)72-41-32(55)27-22(50)12-20(13-24(27)68-39(41)18-8-10-19(49)11-9-18)67-46-38(61)40(29(52)17(2)66-46)71-43(62)21-6-4-5-7-23(21)63-3/h4-13,16-17,25-26,28-31,33-38,40,42,44-54,56-61H,14-15H2,1-3H3 > QTJCVGUOWJYLGH-UHFFFAOYSA-N > C47H56O26 > 1036.9319 > 1036.305981964 > 25 > 99.6646780820106 > 0 > 13 > 0 > 0 > 2-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate > 0.87 > -1.2195608426666666 > -2.58 > 1 > 8 > 0 > 8.737939668137551 > 8.101990391839895 > -3.6764969324490426 > 398.6600000000001 > 237.46340000000006 > 15 > 0 > 2.74e+00 g/l > 2-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate > 0 > Gladiatoside A2 $$$$