Mrv1652306242121123D 52 51 0 0 0 0 999 V2000 6.7444 0.9935 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -0.0601 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -0.6166 1.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1829 -0.5597 1.5460 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1379 -1.2859 0.8227 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8498 -0.9791 -0.5964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4817 0.4370 -0.8724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2901 0.9332 -0.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0028 0.1268 -0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0629 0.7806 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4608 0.2622 0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1543 1.2306 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 2.1376 0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 1.0495 2.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 0.2507 -0.9894 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2833 1.5580 -1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -0.4782 -1.0998 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6251 -0.1665 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4928 -0.4705 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 0.2439 2.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7585 -1.5342 1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -0.4727 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 0.0754 -3.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -1.7220 -1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.3819 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1700 1.4198 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -0.4597 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 -1.7101 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.1082 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 -0.9104 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 0.5480 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -1.3133 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -2.3903 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -1.5917 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -1.4373 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 1.1506 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 0.5222 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 1.9725 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 0.7967 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -0.9072 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 0.2334 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 1.8663 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 0.8327 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -0.7586 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 0.4619 3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 1.9841 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -1.5775 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 -0.3509 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 0.8812 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5339 -0.7839 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 -2.4784 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -2.5735 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 1 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > NP0010601 > NP-MRD > [H]OC(=O)C([H])([H])C([H])([H])[C@](O[H])(C(=O)O[H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H] > InChI=1S/C17H28O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h2,13,24H,1,3-12H2,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m0/s1 > KAEUHBWCUQSEQR-UHFFFAOYSA-N > C17H28O7 > 344.404 > 344.183503242 > 7 > 52 > 35.868284581042175 > 1 > 4 > 0 > 1 > (1R,2R)-1-(dec-9-en-1-yl)-2-hydroxybutane-1,2,4-tricarboxylic acid > 1.44 > 3.20609003 > -3.17 > 0 > 0 > -3 > 4.244320051991494 > 3.4934058902055676 > -4.152766541386893 > 132.13 > 86.40649999999998 > 15 > 1 > 2.32e-01 g/l > (1R,2R)-1-(dec-9-en-1-yl)-2-hydroxybutane-1,2,4-tricarboxylic acid > 0 > NP0010601 > (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid $$$$