Marvin 06251310192D 41 45 0 0 1 0 999 V2000 3.9774 -3.5434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7390 -3.1372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3106 -3.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0146 -4.3658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7946 -2.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -2.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4497 -3.5535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5897 -3.5366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3174 -2.3011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3039 -4.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -4.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -2.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -1.8951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4531 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 -3.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -4.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8789 -3.1237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5829 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -1.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -1.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 -2.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 -1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -4.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8781 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 -4.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 -2.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5923 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8781 -4.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -4.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -5.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -3.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0205 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 -3.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 -3.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -5.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -5.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 20 1 1 0 0 0 13 21 1 6 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 1 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 6 12 1 1 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 27 32 1 0 0 0 0 2 38 1 1 0 0 0 3 39 1 6 0 0 0 4 40 1 1 0 0 0 17 41 1 6 0 0 0 M END > CHEBI:5987 > isobrucein A > A quassinoid consisting of a heteropentacyclic skeleton containing a δ-lactone moiety which is substituted at the α-carbon by a 3-methylbutanoyloxy group. > 3 > methyl (1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate > C26H34O11 > 522.54160 > 522.21011 > 0 > [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)CC(C)C)C(=O)O2)C(=O)OC > InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 > NTBOLWMPXFGUHO-FTSLJJEMSA-N > 57629-50-2 > 5677582 > C08769 > C00003717 > 6619884 $$$$