Mrv0541 02241212062D 68 74 0 0 0 0 999 V2000 -0.8689 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 2.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 3.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 2.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 4.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 3.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 0.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -0.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -1.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -2.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -0.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 -1.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 -0.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -3.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -3.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -4.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -3.1670 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 36 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 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 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 45 59 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 57 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 53 54 1 0 0 0 0 57 58 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 61 62 1 0 0 0 0 61 67 1 0 0 0 0 62 63 1 0 0 0 0 62 66 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 68 1 0 0 0 0 M END > CHEM029254 > chemdb > CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O > InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3 > SDJJKTYFMLJFRO-UHFFFAOYSA-N > C48H80O20 > 977.1368 > 976.524295 > 20 > 103.33498365471155 > 0 > 13 > 0 > 0 > 5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one > 0.60 > -1.9833578216666663 > -2.74 > 1 > 7 > 0 > 12.205912544758574 > 11.759511820046106 > -3.6121826089009605 > 335.44 > 236.80110000000008 > 13 > 0 > 1.78e+00 g/l > 5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one > 0 > (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] > 251102-63-3 $$$$