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0 4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -6.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -6.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -6.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -2.8066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6809 -4.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -5.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -4.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -1.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2546 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -9.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 7.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3980 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -7.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 5.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2546 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -8.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 6.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6835 5.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -7.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 4.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5401 3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -6.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8256 5.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -6.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8256 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6822 3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 3.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -4.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -6.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6822 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -6.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -3.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 17 2 0 0 0 0 21 18 2 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 25 2 0 0 0 0 29 26 2 0 0 0 0 30 28 1 0 0 0 0 31 30 1 0 0 0 0 32 29 1 0 0 0 0 33 31 2 0 0 0 0 34 27 2 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 35 2 0 0 0 0 38 36 1 0 0 0 0 39 34 1 0 0 0 0 40 37 1 0 0 0 0 41 38 2 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 46 43 2 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 47 1 0 0 0 0 51 48 1 0 0 0 0 52 49 1 0 0 0 0 53 50 1 0 0 0 0 54 51 1 0 0 0 0 55 52 1 0 0 0 0 56 53 1 0 0 0 0 57 54 1 0 0 0 0 60 58 1 0 0 0 0 60 59 1 0 0 0 0 61 55 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 64 61 2 0 0 0 0 65 62 2 0 0 0 0 66 63 2 0 0 0 0 67 58 1 0 0 0 0 67 61 1 0 0 0 0 68 59 1 0 0 0 0 68 62 1 0 0 0 0 60 69 1 6 0 0 0 69 63 1 0 0 0 0 70 7 1 0 0 0 0 71 8 1 0 0 0 0 72 9 1 0 0 0 0 73 10 1 0 0 0 0 74 11 1 0 0 0 0 75 12 1 0 0 0 0 76 16 1 0 0 0 0 77 17 1 0 0 0 0 78 18 1 0 0 0 0 79 19 1 0 0 0 0 80 20 1 0 0 0 0 81 21 1 0 0 0 0 82 25 1 0 0 0 0 83 26 1 0 0 0 0 84 27 1 0 0 0 0 85 28 1 0 0 0 0 86 29 1 0 0 0 0 87 31 1 0 0 0 0 88 33 1 0 0 0 0 89 34 1 0 0 0 0 90 35 1 0 0 0 0 91 37 1 0 0 0 0 92 38 1 0 0 0 0 93 41 1 0 0 0 0 94 43 1 0 0 0 0 95 46 1 0 0 0 0 60 96 1 6 0 0 0 M END > CHEM039759 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC > InChI=1S/C63H96O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31,33-35,37-38,41,43,46,60H,4-6,13-15,22-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b10-7+,11-8+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,33-31+,34-27+,37-35+,41-38+,46-43+/t60-/m1/s1 > XBIIHGZOHMKREU-DZHDUYIUSA-N > C63H96O6 > 949.455 > 948.720690811 > 3 > 165 > 116.8301553074436 > 0 > 0 > 0 > 0 > (2S)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate > 9.33 > 19.553990127666665 > -8.03 > 0 > 0 > 0 > -6.56590758837779 > 78.9 > 311.01809999999995 > 49 > 0 > 8.86e-06 g/l > (2S)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate > 0 > TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] $$$$