Mrv1572004261606362D 76 75 0 0 1 0 999 V2000 -7.8672 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3809 6.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 9.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0439 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5576 6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 9.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5865 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1002 7.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 8.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2769 7.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 9.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8195 8.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 8.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9962 8.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 8.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5388 8.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 7.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7155 8.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 7.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3496 7.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1604 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3371 7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 6.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9712 6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 6.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 6.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 5.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7819 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 5.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9586 5.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 5.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5927 4.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 3.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 3.9230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8421 5.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7694 4.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 5.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 1.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 5.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 4.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 3.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 3.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 0.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 -1.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 6.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 8.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8070 7.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -0.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0689 8.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 1.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -0.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 3.8702 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 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 25 2 0 0 0 0 28 27 1 0 0 0 0 29 26 2 0 0 0 0 30 28 1 0 0 0 0 31 24 1 0 0 0 0 32 30 2 0 0 0 0 33 29 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 1 0 0 0 0 38 35 1 0 0 0 0 39 36 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 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 6 0 0 0 63 57 1 0 0 0 0 64 16 1 0 0 0 0 65 19 1 0 0 0 0 66 21 1 0 0 0 0 67 24 1 0 0 0 0 68 25 1 0 0 0 0 69 26 1 0 0 0 0 70 27 1 0 0 0 0 71 29 1 0 0 0 0 72 30 1 0 0 0 0 73 32 1 0 0 0 0 74 38 1 0 0 0 0 75 41 1 0 0 0 0 54 76 1 6 0 0 0 M END > CHEM035946 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC > InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-27,29-30,32,38,41,54H,4-15,17-18,20,22-23,28,31,33-37,39-40,42-53H2,1-3H3/b19-16+,24-21+,27-25+,29-26+,32-30+,41-38+/t54-/m1/s1 > CDNDFDKFZBPPFW-LFLJEPQMSA-N > C57H98O6 > 879.405 > 878.736340876 > 3 > 161 > 114.30188736119483 > 0 > 0 > 0 > 0 > (2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(9E)-octadec-9-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.69 > 19.420029734333333 > -8.05 > 0 > 0 > 0 > -6.565907583667825 > 78.9 > 275.59590000000003 > 50 > 0 > 7.87e-06 g/l > (2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(9E)-octadec-9-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(16:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6] $$$$