CDK 1029232202 48 50 0 0 0 0 0 0 0 0999 V2000 8.1180 -1.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4353 -1.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 -0.4999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1166 -0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 0.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7361 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4465 0.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6026 0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3235 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 -1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 0.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9381 -0.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0874 0.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 1.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8851 3.1013 0.0000 C 0 0 0 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 8.5675 3.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3103 3.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5071 4.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3706 2.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 4.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7644 4.7470 0.0000 C 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 8.6883 1.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1134 2.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1291 5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8115 6.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 6.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4334 7.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3730 8.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9479 8.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6303 8.6064 0.0000 C 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 4 5 1 6 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 6 0 0 0 17 10 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 1 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 28 26 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 6 0 0 0 31 28 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 6 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 2 0 0 0 0 46 48 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 47 48 1 0 0 0 0 M END > CHEBI:203981 > Zaragozic acid D > 2 > (3S,4S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > C34H46O14 > 678.728 > 678.28876 > 0 > O=C(O)[C@@]1(O)C2(OC(CCC[C@@H](OC(=O)C)[C@@H](C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCC)O)C(=O)O > InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32?,33-,34?/m1/s1 > CGQGIYLITCUENM-FNYWOIRSSA-N $$$$