Mrv0541 05061305402D 67 74 0 0 0 0 999 V2000 9.9824 3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 -1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0232 -0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1666 2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1666 1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4521 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7390 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0232 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0245 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -0.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0245 0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3100 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5956 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -0.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5955 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1666 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4521 2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0232 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4522 1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 1.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4535 0.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7390 -0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -1.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3100 -1.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -2.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8811 -0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -2.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 1.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 1.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1666 0.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 0.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3100 1.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -1.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 0.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8811 1.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 21 8 2 0 0 0 0 22 18 1 0 0 0 0 22 21 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 10 1 0 0 0 0 26 9 1 0 0 0 0 27 11 1 0 0 0 0 28 23 1 0 0 0 0 29 24 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 37 34 1 0 0 0 0 38 37 1 0 0 0 0 39 32 1 0 0 0 0 40 33 1 0 0 0 0 41 35 1 0 0 0 0 43 1 1 0 0 0 0 43 2 1 0 0 0 0 43 14 1 0 0 0 0 43 18 1 0 0 0 0 44 3 1 0 0 0 0 44 4 1 0 0 0 0 44 25 1 0 0 0 0 44 27 1 0 0 0 0 45 5 1 0 0 0 0 45 12 1 0 0 0 0 45 25 1 0 0 0 0 45 26 1 0 0 0 0 46 6 1 0 0 0 0 46 15 1 0 0 0 0 46 21 1 0 0 0 0 47 7 1 0 0 0 0 47 13 1 0 0 0 0 47 26 1 0 0 0 0 47 46 1 0 0 0 0 48 16 1 0 0 0 0 48 17 1 0 0 0 0 48 22 1 0 0 0 0 48 42 1 0 0 0 0 49 19 1 0 0 0 0 50 20 1 0 0 0 0 51 28 1 0 0 0 0 52 29 1 0 0 0 0 53 30 1 0 0 0 0 54 31 1 0 0 0 0 55 32 1 0 0 0 0 56 33 1 0 0 0 0 57 34 1 0 0 0 0 58 35 1 0 0 0 0 59 38 2 0 0 0 0 60 38 1 0 0 0 0 61 42 2 0 0 0 0 62 23 1 0 0 0 0 62 39 1 0 0 0 0 63 24 1 0 0 0 0 63 40 1 0 0 0 0 64 27 1 0 0 0 0 64 41 1 0 0 0 0 65 36 1 0 0 0 0 65 39 1 0 0 0 0 66 37 1 0 0 0 0 66 41 1 0 0 0 0 67 40 1 0 0 0 0 67 42 1 0 0 0 0 M END > CHEM025030 > chemdb > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60) > QZMAEZWZCGBZFK-UHFFFAOYSA-N > C48H76O19 > 957.1056 > 956.49808025 > 18 > 100.78076091294868 > 0 > 11 > 0 > 0 > 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 2.04 > 1.1053685866666676 > -3.70 > 1 > 8 > -1 > 11.800572682181972 > 3.4398868481384444 > -3.6786216357426555 > 312.05000000000007 > 230.74970000000008 > 10 > 0 > 1.89e-01 g/l > 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Calenduloside H > 26020-29-1 $$$$