Mrv1652310061800272D 65 68 0 0 1 0 999 V2000 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -3.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2136 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -1.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 26 24 1 0 0 0 0 27 23 1 0 0 0 0 29 28 1 0 0 0 0 31 30 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 37 2 1 0 0 0 0 37 3 1 0 0 0 0 37 25 1 0 0 0 0 38 4 1 1 0 0 0 38 26 1 0 0 0 0 39 28 2 0 0 0 0 39 36 1 0 0 0 0 40 32 1 0 0 0 0 40 36 1 0 0 0 0 41 29 1 0 0 0 0 42 30 1 0 0 0 0 42 38 1 6 0 0 0 43 31 1 0 0 0 0 43 41 1 0 0 0 0 44 33 1 0 0 0 0 44 41 1 0 0 0 0 45 27 1 0 0 0 0 46 5 1 6 0 0 0 46 34 1 0 0 0 0 46 39 1 0 0 0 0 46 44 1 0 0 0 0 47 6 1 6 0 0 0 47 35 1 0 0 0 0 47 42 1 0 0 0 0 47 43 1 0 0 0 0 48 45 2 0 0 0 0 40 49 1 6 0 0 0 49 45 1 0 0 0 0 50 8 1 0 0 0 0 51 9 1 0 0 0 0 52 11 1 0 0 0 0 53 12 1 0 0 0 0 54 14 1 0 0 0 0 55 15 1 0 0 0 0 56 17 1 0 0 0 0 57 18 1 0 0 0 0 58 20 1 0 0 0 0 59 21 1 0 0 0 0 38 60 1 6 0 0 0 40 61 1 1 0 0 0 41 62 1 6 0 0 0 42 63 1 1 0 0 0 43 64 1 1 0 0 0 44 65 1 1 0 0 0 M END > BMDB0062603 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H] > InChI=1S/C47H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 > XZFUGMCJZFRBKF-BDJFIEMMSA-N > C47H74O2 > 671.107 > 670.568881623 > 1 > 123 > 86.02689084979579 > 0 > 0 > 0 > 0 > (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate > 10.03 > 14.00260930966667 > -7.97 > 1 > 4 > 0 > -7.0423161829669185 > 26.3 > 218.19490000000008 > 20 > 0 > 7.27e-06 g/l > (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate > 0 > BMDB0062603 > 20:5 Cholesteryl ester $$$$