Mrv0541 02241211282D 74 83 0 0 0 0 999 V2000 -2.0439 3.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 3.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 3.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 3.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 3.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 3.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 4.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 3.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 4.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 5.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 5.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 5.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 6.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 5.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 5.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 6.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 5.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 5.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 3.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 1.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 -0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 0.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 -1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 1.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -1.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -3.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -1.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -1.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -1.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -3.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -3.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 -3.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -5.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -5.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -5.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -3.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -5.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -6.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -5.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -3.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 -3.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 -4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -4.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -5.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6182 -3.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -2.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 31 33 1 0 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 43 1 0 0 0 0 35 36 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 41 44 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 45 54 1 0 0 0 0 46 47 1 0 0 0 0 46 53 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 53 55 1 0 0 0 0 54 64 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 56 63 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 59 60 1 0 0 0 0 64 65 1 0 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 65 74 1 0 0 0 0 66 67 1 0 0 0 0 66 73 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 M END > CHEM031697 > chemdb > CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 > InChI=1S/C50H80O24/c1-18-5-8-50(66-16-18)19(2)32-27(74-50)11-23-21-10-25(54)24-9-20(6-7-48(24,3)22(21)12-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)26(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3 > IFYPEMBRZJCTHR-UHFFFAOYSA-N > C50H80O24 > 1065.1558 > 1064.503953488 > 24 > 109.82482912826659 > 0 > 13 > 0 > 0 > 16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one > -0.95 > -3.096170863666664 > -2.35 > 1 > 10 > 0 > 12.19398929902452 > 11.75545125268643 > -3.648377595760352 > 372.36000000000007 > 245.3923000000001 > 11 > 0 > 4.78e+00 g/l > 16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one > 0 > 12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside] > 289690-76-2 $$$$