Mrv1652310061800272D 67 70 0 0 1 0 999 V2000 -6.7003 2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -6.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -6.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -3.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5104 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0505 3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8606 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1307 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9408 2.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2109 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6708 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9408 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4007 -0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5906 -0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0505 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2404 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9703 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8901 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 2.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3501 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -5.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 -6.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -3.8269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7593 0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 0.6139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3209 -1.1012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2489 -3.0021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8610 -1.7248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4893 -1.2571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4597 1.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -0.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5909 -2.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7298 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4007 3.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4809 2.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0210 1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7510 -0.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6708 -1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3206 -2.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7003 -1.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6201 -0.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 0.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -4.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 1.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -3.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -0.4775 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 24 23 1 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 28 26 1 0 0 0 0 29 25 1 0 0 0 0 31 30 1 0 0 0 0 33 32 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 39 2 1 0 0 0 0 39 3 1 0 0 0 0 39 27 1 0 0 0 0 40 4 1 1 0 0 0 40 28 1 0 0 0 0 41 30 2 0 0 0 0 41 38 1 0 0 0 0 42 34 1 0 0 0 0 42 38 1 0 0 0 0 43 31 1 0 0 0 0 44 32 1 0 0 0 0 44 40 1 6 0 0 0 45 33 1 0 0 0 0 45 43 1 0 0 0 0 46 35 1 0 0 0 0 46 43 1 0 0 0 0 47 29 1 0 0 0 0 48 5 1 6 0 0 0 48 36 1 0 0 0 0 48 41 1 0 0 0 0 48 46 1 0 0 0 0 49 6 1 6 0 0 0 49 37 1 0 0 0 0 49 44 1 0 0 0 0 49 45 1 0 0 0 0 50 47 2 0 0 0 0 42 51 1 6 0 0 0 51 47 1 0 0 0 0 52 8 1 0 0 0 0 53 9 1 0 0 0 0 54 11 1 0 0 0 0 55 12 1 0 0 0 0 56 14 1 0 0 0 0 57 15 1 0 0 0 0 58 17 1 0 0 0 0 59 18 1 0 0 0 0 60 20 1 0 0 0 0 61 21 1 0 0 0 0 40 62 1 6 0 0 0 42 63 1 1 0 0 0 43 64 1 6 0 0 0 44 65 1 1 0 0 0 45 66 1 1 0 0 0 46 67 1 1 0 0 0 M END > BMDB0062604 > 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])CCCCCC(=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/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 > XOLZNHXNFMEUGA-DCDLNIKOSA-N > C49H78O2 > 699.161 > 698.600181752 > 1 > 129 > 90.21430608015521 > 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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate > 10.23 > 14.891746639666668 > -7.97 > 1 > 4 > 0 > -7.04219856267654 > 26.3 > 227.39690000000007 > 22 > 0 > 7.41e-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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate > 0 > BMDB0062604 > 22:5 Cholesteryl ester $$$$