Mrv0541 05061306432D 69 75 0 0 0 0 999 V2000 5.5956 2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 2.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 2.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2158 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9971 2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -0.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -3.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -3.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 -4.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9759 -2.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -2.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 -2.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -2.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -3.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2777 -3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 -1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -2.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 4.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 4.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 4.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 3.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 3.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 5.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 5.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 6.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 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 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 48 1 0 0 0 0 34 35 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 38 50 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 50 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 52 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 65 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 63 1 0 0 0 0 61 62 1 0 0 0 0 65 66 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 M END > CHEM027137 > chemdb > CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C > InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3 > PXHNTRFQGHWVGX-UHFFFAOYSA-N > C50H84O19 > 989.1906 > 988.560680506 > 18 > 108.0440619799507 > 0 > 11 > 0 > 0 > (3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate > 1.34 > 0.6605562783333349 > -3.67 > 1 > 7 > 0 > 12.31310392669613 > 11.847106882003335 > -3.6483775957536517 > 304.21 > 243.6273000000001 > 15 > 0 > 2.09e-01 g/l > (3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate > 0 > Quinquenoside III > 208764-53-8 $$$$