Mrv1572004261613342D 72 71 0 0 1 0 999 V2000 -4.4955 5.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8642 -7.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0846 -7.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9287 -6.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1492 -6.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 2.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9933 -5.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2137 -5.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0578 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2783 -4.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6546 -4.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8751 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2514 -4.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4719 -4.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5364 -3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3805 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0041 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8482 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4719 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 -4.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5480 -3.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1332 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6655 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5096 -0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5364 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8180 -4.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3805 1.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -1.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 -2.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 -3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9128 -0.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 -2.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0418 -1.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 -0.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1978 -2.7792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 1.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8105 -5.4796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7192 -3.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 -0.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -2.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8482 -5.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9396 -3.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -2.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9060 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7837 -2.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -0.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 2 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 2 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 2 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 42 41 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 46 2 0 0 0 0 50 47 2 0 0 0 0 53 43 1 0 0 0 0 53 46 1 0 0 0 0 54 42 1 0 0 0 0 55 44 1 0 0 0 0 45 56 1 1 0 0 0 56 47 1 0 0 0 0 57 51 1 0 0 0 0 57 52 2 0 0 0 0 57 54 1 0 0 0 0 57 55 1 0 0 0 0 58 11 1 0 0 0 0 59 13 1 0 0 0 0 60 17 1 0 0 0 0 61 18 1 0 0 0 0 62 19 1 0 0 0 0 63 20 1 0 0 0 0 64 22 1 0 0 0 0 65 24 1 0 0 0 0 66 25 1 0 0 0 0 67 27 1 0 0 0 0 68 28 1 0 0 0 0 69 30 1 0 0 0 0 70 31 1 0 0 0 0 71 33 1 0 0 0 0 45 72 1 1 0 0 0 M END > CHEM038659 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)OCCN > InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33,45H,3-10,12,14-16,21,23,26,29,32,34-44,48H2,1-2H3,(H,51,52)/b13-11+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+/t45-/m1/s1 > ZTOUHJKESUEGOH-WFIYVOAPSA-N > C47H80NO8P > 818.13 > 817.562155538 > 5 > 137 > 97.364528179383 > 0 > 2 > 0 > 0 > (2-aminoethoxy)[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid > 9.02 > 12.36315041247009 > -7.16 > 0 > 0 > 0 > 1.8688003136580535 > 9.999929336362278 > 134.38000000000002 > 244.83010000000007 > 42 > 0 > 5.62e-05 g/l > 2-aminoethoxy((2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy)phosphinic acid > 0 > PE(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)) $$$$