Mrv0541 05061312112D 67 74 0 0 0 0 999 V2000 3.9297 1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 2.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 2.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -1.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -0.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 0.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 -2.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 -1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 -0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2168 -0.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 0.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5018 -1.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -1.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -1.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 0.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5018 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 1.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2154 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 67 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 61 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 65 1 0 0 0 0 58 59 1 0 0 0 0 58 62 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 M END > CHEM033999 > chemdb > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O > InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)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(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60) > ZUBCYPGJTYQRFX-UHFFFAOYSA-N > C48H76O19 > 957.1056 > 956.49808025 > 18 > 102.30993540223736 > 0 > 11 > 0 > 0 > 6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.04 > 1.1053685866666676 > -3.75 > 1 > 8 > -1 > 11.802082617207024 > 3.4567614364513095 > -3.67862163453586 > 312.04999999999995 > 230.7497000000001 > 10 > 0 > 1.72e-01 g/l > 6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] $$$$