Mrv0541 02241209242D 58 63 0 0 0 0 999 V2000 -0.8697 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 1.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 3.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 3.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 2.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 1.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 2.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -0.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -1.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -2.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -2.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -1.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 -3.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -3.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -2.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 -2.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 -1.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 -3.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0536 -2.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0536 -0.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 0.6370 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 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 M END > HMDB0035345 > hmdb > CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C > InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3 > RLSXWJUYUFUJLU-UHFFFAOYSA-N > C42H70O16 > 830.9956 > 830.466386192 > 16 > 89.45746474554531 > 0 > 11 > 0 > 0 > 13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one > 0.64 > -1.2594321426666673 > -2.99 > 1 > 6 > 0 > 12.412648437837824 > 11.901604092696985 > -3.239044223577051 > 276.52 > 205.93150000000006 > 11 > 0 > 8.55e-01 g/l > 13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one > 0 > HMDB0035345 > (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] $$$$