5282079 -OEChem-04232406152D 123123 0 1 0 0 0 0 0999 V2000 19.8574 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 -0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5895 0.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7235 0.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2594 0.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1254 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 0.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1876 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 0.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8574 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 0.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5273 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1264 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7963 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 0.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3374 -0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7360 0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0570 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8540 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9355 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3340 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9133 2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5148 1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2095 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9695 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0833 -0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7033 -1.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 2.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 2.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5905 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4566 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6114 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3714 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1842 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3871 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9415 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7015 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6736 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4336 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4566 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0317 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2717 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0546 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5492 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3092 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 13 2 1 1 0 0 0 2 34 1 0 0 0 0 27 3 1 1 0 0 0 3 92 1 0 0 0 0 4 28 2 0 0 0 0 33 5 1 6 0 0 0 5 97 1 0 0 0 0 6 34 2 0 0 0 0 39 7 1 1 0 0 0 7112 1 0 0 0 0 41 8 1 1 0 0 0 8113 1 0 0 0 0 42 9 1 6 0 0 0 9114 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 1 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 1 0 0 0 11 54 1 0 0 0 0 12 17 1 0 0 0 0 12 56 1 6 0 0 0 13 15 1 0 0 0 0 13 57 1 0 0 0 0 14 18 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 19 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 23 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 20 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 26 2 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 1 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 27 30 1 0 0 0 0 27 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 33 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 33 35 1 0 0 0 0 33 91 1 0 0 0 0 34 36 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 37 2 0 0 0 0 36 96 1 0 0 0 0 37 38 1 0 0 0 0 37 98 1 0 0 0 0 38 43 1 0 0 0 0 38 44 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 99 1 0 0 0 0 40 42 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 41 45 1 0 0 0 0 41102 1 0 0 0 0 42 46 1 0 0 0 0 42103 1 0 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 44 47 1 0 0 0 0 44107 1 0 0 0 0 45 48 2 0 0 0 0 45108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 47 49 2 0 0 0 0 47 51 1 0 0 0 0 48 50 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 49115 1 0 0 0 0 50 53 2 0 0 0 0 50116 1 0 0 0 0 51120 1 0 0 0 0 51121 1 0 0 0 0 51122 1 0 0 0 0 52117 1 0 0 0 0 52118 1 0 0 0 0 52119 1 0 0 0 0 53123 1 0 0 0 0 M END > 5282079 > 1 > 1350 > 9 > 5 > 18 > AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAEgJFBIAIQACUAAFwAAJsYPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-trimethyl-non-3-enyl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-hexadeca-2,4,6,8,10-pentaenoate > (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] ester > [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate > [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate > [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate > (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-hexadeca-2,4,6,8,10-pentaenoic acid [(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-trimethyl-non-3-enyl]-2-keto-7,9-dimethyl-1-oxacyclododec-9-en-6-yl] ester > InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1 > WKTLNJXZVDLRTJ-QRRXZRELSA-N > 8.7 > 742.50198381 > C44H70O9 > 743.0 > CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)C)C > C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C > 154 > 742.50198381 > 0 > 53 > 10 > 0 > 7 > 0 > 0 > 1 > -1 > 1 5 255 > 10 22 5 11 21 5 12 56 6 13 2 5 25 32 5 27 3 5 33 5 6 39 7 5 41 8 5 42 9 6 $$$$