Mrv1652303302019492D 45 44 0 0 1 0 999 V2000 -13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9170 12.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9170 11.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2025 10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9461 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2025 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2316 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4881 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5171 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4881 8.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8026 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7736 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0882 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7736 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3737 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0591 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6592 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5158 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9435 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 8.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 7.9697 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 2 0 0 0 0 15 13 1 0 0 0 0 14 16 1 4 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 20 22 1 4 0 0 0 23 21 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 38 2 0 0 0 0 42 39 2 0 0 0 0 43 36 1 0 0 0 0 43 38 1 0 0 0 0 37 44 1 1 0 0 0 44 39 1 0 0 0 0 37 45 1 1 0 0 0 M END > CDB000880 > CDB > [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC > InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/t37-/m0/s1 > AJMZUFBKADIAKC-QNGWXLTQSA-N > C39H72O5 > 620.986 > 620.537975414 > 3 > 116 > 80.32749850004836 > 0 > 1 > 0 > 0 > (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadeca-9,12-dienoate > 10.28 > 13.057525128666665 > -7.69 > 0 > 0 > 0 > 14.577784010572557 > -2.983477273775563 > 72.83 > 188.33610000000004 > 36 > 0 > 1.26e-05 g/l > (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadeca-9,12-dienoate > 0 > CDB000880 > DG(18:0/18:2(9Z,12Z)/0:0) $$$$