Mrv0541 02241217112D 85 94 0 0 0 0 999 V2000 -1.0586 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 2.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 2.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 2.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7224 1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 3.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 0.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 2.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 -0.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0605 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7741 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7741 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0605 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0605 2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0605 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7741 -1.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0350 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5496 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8851 -1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7060 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1913 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8558 0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 -0.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4012 -1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 -2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0108 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3462 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2027 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6326 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6326 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2027 -0.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3462 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3462 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6326 -1.6780 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 21 1 0 0 0 0 3 4 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 5 22 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 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 21 32 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 64 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 38 54 1 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 52 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 0 0 0 0 48 49 1 0 0 0 0 50 75 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 55 60 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 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 64 65 1 0 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 73 74 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 76 81 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 79 80 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 M END > CHEM031659 > chemdb > CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O > InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3 > GJVYYBVWPSQRTC-UHFFFAOYSA-N > C57H94O28 > 1227.3395 > 1226.593162424 > 28 > 127.32120240865396 > 0 > 17 > 0 > 0 > 2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol > -1.23 > -4.041666379999999 > -2.65 > 1 > 10 > 0 > 11.885927743199924 > 11.460813414514735 > -3.6786119366911016 > 445.44000000000017 > 284.2988 > 18 > 0 > 2.75e+00 g/l > 2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > Trigoneoside XIIIa > 290348-13-9 $$$$