Mrv1572004261606332D 86 85 0 0 1 0 999 V2000 36.8585 13.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5690 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8585 13.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5690 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1440 12.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8546 4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1440 11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8546 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4295 11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1401 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4295 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4256 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9954 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4256 4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7099 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7112 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0006 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4243 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7112 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2861 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1388 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4256 2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5716 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8533 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4256 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5716 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5677 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1401 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8572 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2822 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8546 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8572 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9967 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5690 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1427 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7112 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2835 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4282 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4256 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2835 2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7137 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1401 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9993 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8546 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2848 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5690 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7124 4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1414 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7124 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4269 6.4302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5703 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2835 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7124 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2835 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4269 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1440 10.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7112 5.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0006 10.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1401 3.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0006 8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9967 2.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2861 10.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1401 3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2861 7.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1401 0.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1427 8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8546 2.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1427 5.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 1.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4282 7.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2835 3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4269 7.2552 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 2 0 0 0 0 47 44 1 0 0 0 0 48 45 2 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 52 49 1 0 0 0 0 53 50 1 0 0 0 0 54 51 1 0 0 0 0 55 52 1 0 0 0 0 56 53 1 0 0 0 0 57 54 1 0 0 0 0 60 58 1 0 0 0 0 60 59 1 0 0 0 0 61 55 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 64 61 2 0 0 0 0 65 62 2 0 0 0 0 66 63 2 0 0 0 0 67 58 1 0 0 0 0 67 61 1 0 0 0 0 68 59 1 0 0 0 0 68 62 1 0 0 0 0 60 69 1 1 0 0 0 69 63 1 0 0 0 0 70 16 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 21 1 0 0 0 0 74 25 1 0 0 0 0 75 27 1 0 0 0 0 76 28 1 0 0 0 0 77 30 1 0 0 0 0 78 34 1 0 0 0 0 79 36 1 0 0 0 0 80 37 1 0 0 0 0 81 39 1 0 0 0 0 82 43 1 0 0 0 0 83 45 1 0 0 0 0 84 46 1 0 0 0 0 85 48 1 0 0 0 0 60 86 1 1 0 0 0 M END > CHEM035925 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,60H,4-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-59H2,1-3H3/b19-16+,21-18+,28-25+,30-27+,37-34+,39-36+,46-43+,48-45+/t60-/m0/s1 > ZZUYNPSYAPCHJT-YDYRZUMNSA-N > C63H106O6 > 959.535 > 958.798941133 > 3 > 175 > 123.30243761721081 > 0 > 0 > 0 > 0 > (2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 10.79 > 21.363598410999998 > -8.23 > 0 > 0 > 0 > -6.56594601817926 > 78.9 > 305.4350999999999 > 54 > 0 > 5.60e-06 g/l > (2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate > 0 > TG(20:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3] $$$$