Mrv1572004261608552D 73 72 0 0 1 0 999 V2000 10.7382 -6.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8942 -7.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 4.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6737 -7.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8296 -8.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6092 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2328 -8.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0124 -8.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 2.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6360 -7.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4801 -7.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7005 -6.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5446 -6.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7651 -5.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6092 -4.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8296 -4.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6737 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8942 -3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7382 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 -2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8028 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0232 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8673 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -1.1589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0878 -0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 -2.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 -2.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -0.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2974 -7.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2060 -8.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 2.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0769 -7.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1683 -9.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 2.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1037 -6.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 1.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9210 -6.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 2.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9549 -5.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2328 -4.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2974 -3.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -1.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2705 -4.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -2.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3351 -3.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 -2.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4264 -1.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8405 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 2 0 0 0 0 25 24 1 0 0 0 0 26 23 1 0 0 0 0 27 25 1 0 0 0 0 28 26 2 0 0 0 0 29 27 2 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 2 0 0 0 0 35 33 2 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 43 41 1 0 0 0 0 43 42 1 0 0 0 0 44 39 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 44 2 0 0 0 0 48 45 2 0 0 0 0 49 42 1 0 0 0 0 49 44 1 0 0 0 0 43 50 1 1 0 0 0 50 45 1 0 0 0 0 51 5 1 0 0 0 0 52 6 1 0 0 0 0 53 7 1 0 0 0 0 54 8 1 0 0 0 0 55 11 1 0 0 0 0 56 12 1 0 0 0 0 57 13 1 0 0 0 0 58 14 1 0 0 0 0 59 17 1 0 0 0 0 60 18 1 0 0 0 0 61 19 1 0 0 0 0 62 20 1 0 0 0 0 63 22 1 0 0 0 0 64 24 1 0 0 0 0 65 26 1 0 0 0 0 66 27 1 0 0 0 0 67 28 1 0 0 0 0 68 29 1 0 0 0 0 69 32 1 0 0 0 0 70 33 1 0 0 0 0 71 34 1 0 0 0 0 72 35 1 0 0 0 0 43 73 1 1 0 0 0 M END > CHEM037117 > chemdb > [H]\C(CC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)O[C@@]([H])(CO)COC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC > InChI=1S/C45H66O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,43,46H,3-4,9-10,15-16,21,23,25,30-31,36-42H2,1-2H3/b7-5+,8-6-,13-11+,14-12+,19-17+,20-18+,24-22+,28-26-,29-27+,34-32-,35-33+/t43-/m0/s1 > WYIFICKEBONTOB-LDBKMFALSA-N > C45H66O5 > 687.018 > 686.491025225 > 3 > 116 > 83.1552682019452 > 0 > 1 > 0 > 0 > (2S)-3-hydroxy-2-[(5Z,8Z,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 8.20 > 12.467642208666664 > -7.32 > 0 > 0 > 0 > 14.577784007407999 > -2.983477275159742 > 72.83 > 225.9915000000001 > 33 > 0 > 3.31e-05 g/l > (2S)-3-hydroxy-2-[(5Z,8Z,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) $$$$