Mrv1652303302021082D 76 75 0 0 1 0 999 V2000 26.8049 11.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0407 5.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5768 4.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8619 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3181 3.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6032 10.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4663 5.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0024 4.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6602 9.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1505 5.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7436 4.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4015 9.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8918 5.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4279 4.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4585 8.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5760 5.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1692 4.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1998 7.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3173 5.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2262 3.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8841 8.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0016 6.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5419 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6253 7.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7428 5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5989 2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6823 7.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4271 6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9147 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9981 6.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1684 5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1734 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0551 5.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8526 6.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4892 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3709 5.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5939 5.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7479 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6296 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2781 6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6909 2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5726 6.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0194 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9496 3.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8313 6.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7037 6.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8926 3.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1470 6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4449 6.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1513 4.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9802 6.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5547 6.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2960 6.2425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4058 6.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1292 6.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0943 5.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3488 7.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0722 7.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7785 5.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7215 6.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8705 6.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3530 5.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7743 7.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.8534 4.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2568 6.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9675 2.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3096 8.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3402 1.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4236 6.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9717 0.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7964 5.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5462 0.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6866 4.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0636 1.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2390 7.0655 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 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 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 1 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 1 0 0 0 0 30 27 2 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 2 0 0 0 0 38 35 1 0 0 0 0 39 36 2 0 0 0 0 40 37 1 0 0 0 0 41 38 1 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 1 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 54 52 1 0 0 0 0 54 53 1 0 0 0 0 55 49 1 0 0 0 0 56 50 1 0 0 0 0 57 51 1 0 0 0 0 58 55 2 0 0 0 0 59 56 2 0 0 0 0 60 57 2 0 0 0 0 61 52 1 0 0 0 0 61 55 1 0 0 0 0 62 53 1 0 0 0 0 62 56 1 0 0 0 0 54 63 1 1 0 0 0 63 57 1 0 0 0 0 64 16 1 0 0 0 0 65 18 1 0 0 0 0 66 19 1 0 0 0 0 67 21 1 0 0 0 0 68 25 1 0 0 0 0 69 27 1 0 0 0 0 70 28 1 0 0 0 0 71 30 1 0 0 0 0 72 34 1 0 0 0 0 73 36 1 0 0 0 0 74 37 1 0 0 0 0 75 39 1 0 0 0 0 54 76 1 1 0 0 0 M END > CDB002044 > CDB > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])CCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,34,36-37,39,54H,4-15,17,20,22-24,26,29,31-33,35,38,40-53H2,1-3H3/b19-16-,21-18-,28-25-,30-27-,37-34-,39-36-/t54-/m0/s1 > YFSUXBREMFQRTA-RCTPIDLSSA-N > C57H98O6 > 879.405 > 878.736340876 > 3 > 161 > 113.66365694692111 > 0 > 0 > 0 > 0 > (2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-6,9,12-trienoate > 10.72 > 19.420029734333333 > -8.02 > 0 > 0 > 0 > -6.565869235507396 > 78.9 > 275.59590000000003 > 50 > 0 > 8.37e-06 g/l > (2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-6,9,12-trienoate > 0 > CDB002044 > TG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)/18:0) $$$$