Marvin 05010915142D 49 52 0 0 1 0 999 V2000 -2.1733 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -1.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1733 -2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -0.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7587 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.3930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6718 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4565 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 0.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6718 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -1.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 1.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -2.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7587 -1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 1.4968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0289 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 1.9093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5999 2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -3.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -3.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -4.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -5.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -5.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -7.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -8.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 -7.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 -7.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 14 10 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 1 0 0 0 23 11 1 0 0 0 0 12 11 1 0 0 0 0 11 17 1 6 0 0 0 8 20 1 0 0 0 0 7 20 1 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 5 7 1 0 0 0 0 7 16 1 1 0 0 0 1 7 1 0 0 0 0 13 14 1 0 0 0 0 29 14 1 0 0 0 0 14 18 1 6 0 0 0 8 9 1 0 0 0 0 13 12 1 0 0 0 0 6 24 1 0 0 0 0 4 5 1 0 0 0 0 6 5 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 3 19 1 1 0 0 0 20 21 1 6 0 0 0 29 22 1 6 0 0 0 28 25 2 0 0 0 0 31 25 1 0 0 0 0 26 31 1 0 0 0 0 27 26 1 0 0 0 0 30 26 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 6 0 0 0 19 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 M END > CHEBI:52378 > ergosteryl palmitoleate > 3 > 22E-ergosta-5,7,22-trien-3beta-yl (9Z)-hexadec-9-enoate > C44H72O2 > 633.04130 > 632.55323 > 0 > [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C > InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1 > YNMORHVGYFUEDW-CPYZXPJNSA-N $$$$