Mrv0541 02241209202D 67 74 0 0 0 0 999 V2000 0.6600 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 0.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 0.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 -1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -1.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -1.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -1.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4847 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1997 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9148 -1.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 2.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4847 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1997 -3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 3.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 3.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 2.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 1.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -4.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 2.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 0.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 0.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9148 1.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1997 -0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 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 39 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 29 67 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 33 34 2 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 44 1 0 0 0 0 37 57 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 56 1 0 0 0 0 41 42 1 0 0 0 0 43 44 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 47 48 1 0 0 0 0 47 54 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 62 63 1 0 0 0 0 M END > NP0327709 > NP-MRD > CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O > InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61) > RPEKPENNMFTVPA-UHFFFAOYSA-N > C47H74O20 > 959.0785 > 958.477344808 > 20 > 101.58521709290349 > 0 > 12 > 0 > 0 > 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid > 1.49 > -0.06906045533333288 > -3.54 > 1 > 8 > -2 > 3.5877559082227393 > 2.957326780714167 > -3.731980846359378 > 332.28 > 227.41720000000007 > 9 > 0 > 2.76e-01 g/l > 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid > 0 > NP0327709 > 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid $$$$