CDK 1029232203 61 64 0 0 0 0 0 0 0 0999 V2000 10.7173 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2883 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1462 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5738 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4318 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8594 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6615 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3289 0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8608 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4685 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5838 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8810 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 2.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5753 2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0318 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3909 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6880 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 3.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4304 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9429 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 3.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8608 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 3.7126 0.0000 O 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 16.7499 0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 4.9501 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 14.2897 4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 5.7751 0.0000 C 0 0 0 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 14.2897 6.1876 0.0000 C 0 0 0 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 14.2897 7.0127 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 15.0042 7.4252 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 15.0042 8.2502 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 15.7187 8.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7187 9.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4332 9.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4332 10.7252 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 2 4 1 0 0 0 0 5 3 1 1 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 8 12 1 6 0 0 0 13 8 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 18 12 1 1 0 0 0 13 19 1 1 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 25 18 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 6 0 0 0 33 25 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 29 36 2 0 0 0 0 37 31 1 0 0 0 0 31 38 1 0 0 0 0 33 39 1 1 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 37 42 1 1 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 48 50 2 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 2 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 13 15 1 0 0 0 0 21 23 1 0 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 M END > CHEBI:205258 > BU-4794F > 2 > [(3S,3'R,4'R,5'R,6'R)-5'-[(2S,3R,4S,5R)-6-[[(2E,4E,6E)-deca-2,4,6-trienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzouran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E,12E)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoate > C45H58O16 > 854.943 > 854.37249 > 0 > O=C(O[C@@H]1[C@@H](O)[C@]2(O[C@@H]([C@H]1O[C@@H]3OC([C@H](O)[C@@H]([C@H]3O)O)COC(=O)/C=C/C=C/C=C/CCC)CO)OCC=4C2=C(O)C=C(O)C4)/C=C/C=C/CC(O)/C=C/C=C/C=C/CCC > InChI=1S/C45H58O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h7-20,22-25,30,33-34,38-44,46-49,52-55H,3-6,21,26-28H2,1-2H3/b9-7+,10-8+,13-11+,14-12+,17-15+,20-16+,22-18+,23-19+/t30?,33-,34?,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1 > JSBUKGAJQOVJAQ-FWXIESFESA-N $$$$