Mrv0541 05061307222D 83 93 0 0 0 0 999 V2000 -0.5509 3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7959 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 3.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7743 3.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6913 4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2420 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1343 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1693 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8237 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1661 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 4.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1446 4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 4.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 4.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1940 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 4.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6123 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5046 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7990 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9898 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7406 2.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4359 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3600 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8820 0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9170 2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9067 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2451 3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0584 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3282 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2523 1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8062 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3529 1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5467 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0831 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4215 3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6051 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5293 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 4.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6953 -1.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3107 1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9929 3.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0176 1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4431 -2.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1109 3.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8892 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1836 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5221 2.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3354 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4637 3.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2770 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6154 4.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6882 0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0001 1.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 4.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7128 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9682 4.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1590 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0513 2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9754 2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7815 1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0759 1.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6298 0.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7231 1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 20 1 1 0 0 0 0 20 8 1 0 0 0 0 20 18 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 6 1 0 0 0 0 23 12 1 0 0 0 0 24 9 1 0 0 0 0 24 12 1 0 0 0 0 25 7 1 0 0 0 0 26 14 1 0 0 0 0 26 25 1 0 0 0 0 27 13 1 0 0 0 0 27 25 1 0 0 0 0 28 19 1 0 0 0 0 29 13 1 0 0 0 0 30 15 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 14 1 0 0 0 0 34 21 1 0 0 0 0 34 29 1 0 0 0 0 35 22 1 0 0 0 0 36 28 1 0 0 0 0 37 30 1 0 0 0 0 38 35 1 0 0 0 0 41 36 1 0 0 0 0 42 38 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 31 1 0 0 0 0 45 39 1 0 0 0 0 46 32 1 0 0 0 0 46 40 1 0 0 0 0 47 37 1 0 0 0 0 48 47 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 48 1 0 0 0 0 54 4 1 0 0 0 0 54 10 1 0 0 0 0 54 23 1 0 0 0 0 54 26 1 0 0 0 0 55 5 1 0 0 0 0 55 27 1 0 0 0 0 55 33 1 0 0 0 0 55 34 1 0 0 0 0 56 11 1 0 0 0 0 56 21 1 0 0 0 0 57 15 1 0 0 0 0 58 16 1 0 0 0 0 59 17 1 0 0 0 0 60 28 1 0 0 0 0 61 33 2 0 0 0 0 62 35 1 0 0 0 0 63 36 1 0 0 0 0 64 37 1 0 0 0 0 65 38 1 0 0 0 0 66 39 1 0 0 0 0 67 40 1 0 0 0 0 68 41 1 0 0 0 0 69 42 1 0 0 0 0 70 43 1 0 0 0 0 71 44 1 0 0 0 0 72 19 1 0 0 0 0 72 49 1 0 0 0 0 73 18 1 0 0 0 0 73 56 1 0 0 0 0 74 22 1 0 0 0 0 74 50 1 0 0 0 0 75 24 1 0 0 0 0 75 51 1 0 0 0 0 76 30 1 0 0 0 0 76 53 1 0 0 0 0 77 31 1 0 0 0 0 77 51 1 0 0 0 0 78 32 1 0 0 0 0 78 52 1 0 0 0 0 79 45 1 0 0 0 0 79 52 1 0 0 0 0 80 46 1 0 0 0 0 80 53 1 0 0 0 0 81 47 1 0 0 0 0 81 50 1 0 0 0 0 82 48 1 0 0 0 0 82 49 1 0 0 0 0 83 29 1 0 0 0 0 83 56 1 0 0 0 0 M END > CHEM027960 > chemdb > CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 > InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3 > OONXKIRGWVQZDH-UHFFFAOYSA-N > C56H90O27 > 1195.2976 > 1194.566947674 > 27 > 123.7155327803371 > 0 > 14 > 0 > 0 > 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one > -0.41 > -2.5113317456666655 > -2.42 > 1 > 11 > 0 > 12.09560417254152 > 11.67642886380167 > -3.6726879801696404 > 411.05000000000024 > 274.6694000000001 > 13 > 0 > 4.55e+00 g/l > 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one > 0 > Agavasaponin D > 58546-18-2 $$$$