LMPR0104010045 LIPID_MAPS_STRUCTURE_DATABASE 53 52 0 0 0 0 0 0 0 0999 V2000 15.8740 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8174 -7.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9112 -5.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0226 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1707 -6.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3188 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4671 -6.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6154 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7635 -6.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9116 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0599 -6.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -6.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 -6.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -6.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1707 -5.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7627 -5.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -5.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -5.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7234 -7.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5429 -7.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4490 -7.1657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.2685 -7.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5355 -6.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3624 -8.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4420 -5.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -6.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6549 -4.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5209 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3870 -4.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3870 -3.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6031 -5.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 5 19 1 0 0 0 9 20 1 1 0 0 13 21 1 1 0 0 17 22 1 0 0 0 2 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 25 28 2 0 0 0 7 29 1 0 0 0 17 30 1 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 34 35 2 0 0 0 0 31 36 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 38 39 2 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 41 42 2 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 44 45 2 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 47 48 2 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 50 51 2 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 34 29 1 0 0 0 M END > LMPR0104010045 > Copepodamide A > 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-15-hydroxy-3,7R,11S,15-tetramethyl-hexadecanoylaminoethanesulfonic acid > C44H75NO7S > 761.53 > Prenol Lipids [PR] > Isoprenoids [PR01] > C20 isoprenoids (diterpenes) [PR0104] > Acyclic diterpenoids [PR010401] > > YDQHYZSBHRSJGY-FHJZPDHOSA-N > InChI=1S/C44H75NO7S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-43(47)52-41(36-40(4)37-42(46)45-33-34-53(49,50)51)35-39(3)29-26-28-38(2)30-27-32-44(5,6)48/h8-9,11-12,14-15,17-18,20-21,23-24,38-41,48H,7,10,13,16,19,22,25-37H2,1-6H3,(H,45,46)(H,49,50,51)/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t38-,39+,40?,41?/m0/s1 > C(CC(C)CC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@H](C)CCC[C@H](C)CCCC(O)(C)C)(=O)NCCS(=O)(=O)O > - > - > - > - > - > - > 122374814 > - > - > - > - > - > 463189 > 25918403 $$$$