Mrv1652303302019532D 51 50 0 0 1 0 999 V2000 14.2519 -14.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3270 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2519 -13.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5374 -12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8980 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5374 -11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1836 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8229 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4691 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8229 -10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7546 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1085 -10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0401 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1085 -9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3257 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3940 -9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6112 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3940 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8967 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6795 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9650 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1823 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5361 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8216 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1072 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -8.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7520 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -9.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -8.6842 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 1 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 1 0 0 0 0 14 12 1 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 1 0 0 0 0 19 21 1 4 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 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 1 0 0 0 0 35 33 1 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 6 0 0 0 50 45 1 0 0 0 0 43 51 1 6 0 0 0 M END > CDB000951 > CDB > [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC > InChI=1S/C45H86O5/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/h17,19,43,46H,3-16,18,20-42H2,1-2H3/t43-/m0/s1 > DSCILNRDAOLXET-QLKFWGTOSA-N > C45H86O5 > 707.1613 > 706.647525862 > 3 > 136 > 95.09533379959805 > 0 > 1 > 0 > 0 > (2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl docos-13-enoate > 10.76 > 16.086858775333333 > -7.71 > 0 > 0 > 0 > 14.577784010572557 > -2.983477273775563 > 72.83 > 214.82550000000006 > 43 > 0 > 1.39e-05 g/l > (2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl docos-13-enoate > 0 > CDB000951 > DG(20:0/22:1(13Z)/0:0) $$$$