Mrv1652303302019532D 45 44 0 0 1 0 999 V2000 33.0650 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7730 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3506 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3506 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6361 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6361 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3454 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9216 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0599 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9216 3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7743 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2072 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2072 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4927 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7782 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4888 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0637 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3493 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2033 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6348 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9177 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6322 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2059 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3467 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4914 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0612 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7769 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7756 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9190 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9190 5.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0624 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4901 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2046 6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0624 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4901 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3480 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2046 4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 5.4138 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 17 2 0 0 0 0 18 19 1 4 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 24 21 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 6 0 0 0 44 39 1 0 0 0 0 37 45 1 6 0 0 0 M END > CDB000952 > CDB > [H][C@](CO)(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,37,40H,3-16,19-36H2,1-2H3/t37-/m0/s1 > PVMAYWXWGMZUAK-QNGWXLTQSA-N > C39H74O5 > 623.0019 > 622.553625478 > 3 > 118 > 82.65822018394664 > 0 > 1 > 0 > 0 > (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl icos-11-enoate > 10.34 > 13.41944678533333 > -7.59 > 0 > 0 > 0 > 14.577784010572557 > -2.983477273775563 > 72.83 > 187.21950000000007 > 37 > 0 > 1.60e-05 g/l > (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl icos-11-enoate > 0 > CDB000952 > DG(20:1(11Z)/16:0/0:0) $$$$