Mrv1572004261606562D 69 72 0 0 1 0 999 V2000 18.6020 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7872 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3053 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1540 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9610 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5131 -2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3200 -1.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5750 -1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3819 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6369 -0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0848 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2779 0.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7258 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9189 0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3668 1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5599 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0078 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2009 1.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9459 0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1389 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8840 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0770 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8221 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6364 -3.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -4.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2509 -4.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -4.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4012 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9803 -2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1733 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6983 -2.9558 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 7.4502 -2.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8913 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9532 -2.1712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2774 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4704 -3.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5323 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0151 -1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3393 -2.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9184 -3.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4631 -0.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7602 -1.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2160 -0.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2581 -2.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0229 -0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9340 -1.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3398 1.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4709 0.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3058 0.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6218 2.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2628 2.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6488 2.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5869 1.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4360 -0.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 -2.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5052 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0224 -4.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4728 -3.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7253 -2.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0843 -3.2988 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 2 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 0 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 62 23 1 0 0 0 0 63 24 1 0 0 0 0 40 64 1 6 0 0 0 42 65 1 1 0 0 0 66 43 1 0 0 0 0 67 44 1 0 0 0 0 68 45 1 0 0 0 0 69 46 1 0 0 0 0 M END > CHEM036213 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CCC1([H])C3([H])CCC([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CCC21[H] > InChI=1S/C49H76O2/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/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20-,24-23+/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 > VOEVEGPMRIYYKC-IVPXFLDCSA-N > C49H76O2 > 697.145 > 696.584531687 > 1 > 127 > 90.33476684314596 > 0 > 0 > 0 > 0 > (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (4E,7Z,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 10.03 > 14.529824983000001 > -7.95 > 1 > 4 > 0 > -7.045611361958014 > 26.3 > 228.51350000000008 > 21 > 0 > 7.85e-06 g/l > (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (4E,7Z,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) > 70110-50-8 $$$$