Mrv1572004261614242D 70 69 0 0 1 0 999 V2000 -7.5059 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2137 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5059 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4993 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7848 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0703 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9349 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3559 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9349 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6414 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6493 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9269 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6493 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2124 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9349 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9349 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 -6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5059 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -3.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7901 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 -7.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -5.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -6.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -5.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -5.6349 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6414 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3638 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9269 -1.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 -4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 -1.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6493 -6.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5059 -4.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -6.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -4.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -2.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -3.9849 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 2 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 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 2 0 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 26 23 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 1 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 40 39 1 0 0 0 0 43 41 1 0 0 0 0 43 42 1 0 0 0 0 44 37 1 0 0 0 0 45 38 1 0 0 0 0 46 39 1 0 0 0 0 47 44 2 0 0 0 0 48 45 2 0 0 0 0 51 41 1 0 0 0 0 51 44 1 0 0 0 0 52 40 1 0 0 0 0 53 42 1 0 0 0 0 43 54 1 6 0 0 0 54 45 1 0 0 0 0 55 49 1 0 0 0 0 55 50 2 0 0 0 0 55 52 1 0 0 0 0 55 53 1 0 0 0 0 56 11 1 0 0 0 0 57 12 1 0 0 0 0 58 13 1 0 0 0 0 59 14 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 21 1 0 0 0 0 64 22 1 0 0 0 0 65 23 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 43 70 1 6 0 0 0 M END > CHEM038909 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCCCC(=O)O[C@]([H])(COC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OCCN > InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27-28,30,43H,3-10,15-16,20,24,26,29,31-42,46H2,1-2H3,(H,49,50)/b13-11+,14-12+,19-17+,22-21+,23-18-,27-25+,30-28+/t43-/m1/s1 > NCTKZYKBKCVDQW-AQJCLURNSA-N > C45H76NO8P > 790.076 > 789.530855409 > 5 > 131 > 92.9577444214196 > 0 > 2 > 0 > 0 > (2-aminoethoxy)[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(6E,9Z,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid > 8.61 > 11.474013082470092 > -7.08 > 0 > 0 > 0 > 1.8688003136581974 > 9.999929336362278 > 134.38000000000002 > 235.62810000000007 > 40 > 0 > 6.57e-05 g/l > 2-aminoethoxy((2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(6E,9Z,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid > 0 > PE(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)) $$$$