CDK 1028232201 32 35 0 0 0 0 0 0 0 0999 V2000 5.0013 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1283 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -1.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -2.6665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -2.6665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9533 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -2.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 1 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 11 8 1 1 0 0 0 9 12 1 1 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 15 11 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 19 15 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 1 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 7 6 1 1 0 0 0 7 9 1 0 0 0 0 19 24 1 1 0 0 0 26 28 1 0 0 0 0 M END > CHEBI:198813 > Macrophorin E > 2 > 3-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid > C25H34O7 > 446.540 > 446.23045 > 0 > O=C1C=C([C@@H](O)[C@@H]2[C@]1(O2)C[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C)COC(=O)CC(=O)O > InChI=1S/C25H34O7/c1-14-6-7-17-23(2,3)8-5-9-24(17,4)16(14)12-25-18(26)10-15(21(30)22(25)32-25)13-31-20(29)11-19(27)28/h10,16-17,21-22,30H,1,5-9,11-13H2,2-4H3,(H,27,28)/t16-,17-,21+,22+,24+,25-/m0/s1 > SRCFAZGFCQQNCT-QNRNBLPNSA-N $$$$