Mrv0541 02241201062D 74 73 0 0 1 0 999 V2000 29.0963 -7.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1352 -7.5576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1740 -7.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0963 -5.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2128 -7.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3852 -8.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8905 -8.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2087 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9232 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6377 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3522 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0667 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7812 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4956 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2101 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9246 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6390 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3536 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0680 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7825 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4970 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2114 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9259 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6404 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3549 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0694 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7838 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4983 -7.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4983 -6.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0957 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8101 -8.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5246 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2391 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9535 -8.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6680 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3825 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0970 -8.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8115 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5259 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2404 -8.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9549 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6693 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3838 -8.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0983 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8128 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5273 -8.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2418 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9562 -8.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6707 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6707 -9.9051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3778 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0922 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8067 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5212 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2357 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9502 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6646 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3791 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0936 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8081 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5225 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2371 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9515 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6660 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3805 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0949 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8094 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5239 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2384 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9529 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6673 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3818 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3818 -4.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 2 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 5 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 6 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 4 1 0 0 0 0 73 74 2 0 0 0 0 M END > BMDB0010560 > bmdb > [H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC > InChI=1S/C67H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,40-45,49-54,64H,4-6,13-15,22-24,31-32,35,38-39,46-48,55-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51- > TXFNNQRHRBSQFS-MXPYSPPOSA-N > C67H96O6 > 997.4755 > 996.720690804 > 3 > 118.14102279559111 > 0 > 0 > 0 > 0 > 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate > 8.92 > 19.884578161 > -7.70 > 0 > 0 > 0 > -6.568201538186382 > 78.9 > 333.88849999999985 > 49 > 0 > 2.00e-05 g/l > 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate > 0 > BMDB0010560 > TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3] $$$$