Mrv1572004261608152D 71 70 0 0 1 0 999 V2000 6.4476 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8317 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 -6.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0521 0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 -6.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8962 -0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0067 -7.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1166 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 -7.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 -1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 -8.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 -1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7217 -8.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3453 -7.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1249 -8.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -3.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7485 -7.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -3.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5926 -6.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8130 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 -3.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6571 -5.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -3.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 -5.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7217 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -5.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -5.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5389 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 -5.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -5.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 -5.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -3.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -4.1912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7702 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 -5.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -2.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -5.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -5.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -4.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -4.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -5.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 -7.7017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 -8.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 -0.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 -9.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2808 -9.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 -3.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5281 -7.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 -4.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1894 -7.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2808 -5.2713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 -2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 -4.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3453 -4.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 -3.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -5.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -6.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 -3.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2916 -5.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -3.9211 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 1 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 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 2 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 2 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 2 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 7 1 0 0 0 0 53 11 1 0 0 0 0 54 12 1 0 0 0 0 55 13 1 0 0 0 0 56 14 1 0 0 0 0 57 17 1 0 0 0 0 58 18 1 0 0 0 0 59 19 1 0 0 0 0 60 20 1 0 0 0 0 61 22 1 0 0 0 0 62 24 1 0 0 0 0 63 25 1 0 0 0 0 64 27 1 0 0 0 0 65 28 1 0 0 0 0 66 30 1 0 0 0 0 67 31 1 0 0 0 0 68 33 1 0 0 0 0 69 34 1 0 0 0 0 70 36 1 0 0 0 0 43 71 1 1 0 0 0 M END > CHEM036869 > 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])CC([H])=C([H])CCC(=O)O[C@@]([H])(CO)COC(=O)CCC\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5+,13-11-,14-12+,19-17-,20-18-,24-22+,27-25+,30-28-,33-31-,36-34+/t43-/m0/s1 > NKWCJWBTGOMXKM-FRCAOHTMSA-N > C45H68O5 > 689.034 > 688.50667529 > 3 > 118 > 84.01278256923848 > 0 > 1 > 0 > 0 > (2S)-1-hydroxy-3-[(5Z,8E,11Z,14E)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4E,7Z,10E,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoate > 8.45 > 12.82956386533333 > -7.47 > 0 > 0 > 0 > 14.577783786925774 > -2.983477371598667 > 72.83 > 224.87490000000008 > 34 > 0 > 2.34e-05 g/l > (2S)-1-hydroxy-3-[(5Z,8E,11Z,14E)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4E,7Z,10E,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > DG(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) $$$$