Mrv1572004261617572D 74 73 0 0 1 0 999 V2000 3.8526 10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8591 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 -7.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8591 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1447 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 -6.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1447 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 -5.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4302 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 -5.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4302 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 -4.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7157 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7157 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 -3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0012 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2868 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 -1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5723 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1434 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4289 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7144 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9999 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2855 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1421 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4276 4.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5710 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5710 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8565 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4276 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 5.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0012 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 -3.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2868 5.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1408 -1.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4276 5.1118 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 1 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 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 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 26 2 0 0 0 0 33 27 2 0 0 0 0 34 31 1 0 0 0 0 35 32 1 0 0 0 0 36 34 1 0 0 0 0 37 33 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 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 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 58 56 1 0 0 0 0 58 57 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 61 55 1 0 0 0 0 62 59 2 0 0 0 0 63 60 2 0 0 0 0 64 61 2 0 0 0 0 65 56 1 0 0 0 0 65 59 1 0 0 0 0 66 57 1 0 0 0 0 66 60 1 0 0 0 0 58 67 1 6 0 0 0 67 61 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 28 1 0 0 0 0 72 32 1 0 0 0 0 73 33 1 0 0 0 0 58 74 1 6 0 0 0 M END > CHEM039685 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC > InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h25-28,32-33,58H,4-24,29-31,34-57H2,1-3H3/b28-25+,32-26+,33-27+/t58-/m1/s1 > TUJAWJCRCOOMQU-OPSFOCJSSA-N > C61H112O6 > 941.561 > 940.845891326 > 3 > 179 > 127.62725351416464 > 0 > 0 > 0 > 0 > (2S)-2,3-bis[(9E)-octadec-9-enoyloxy]propyl (13E)-docos-13-enoate > 10.80 > 22.284069364333334 > -8.16 > 0 > 0 > 0 > -6.565867985366706 > 78.9 > 290.65009999999995 > 57 > 0 > 6.47e-06 g/l > (2S)-2,3-bis[(9E)-octadec-9-enoyloxy]propyl (13E)-docos-13-enoate > 0 > TG(18:1(9Z)/18:1(9Z)/22:1(13Z))[iso3] $$$$