Mrv1572004261615352D 74 74 0 0 1 0 999 V2000 11.4188 20.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 15.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6023 20.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 14.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 20.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 14.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2754 20.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 14.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 19.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 13.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0713 18.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 13.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5610 18.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 12.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8672 17.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 12.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6837 17.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9899 16.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8064 16.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1126 15.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 11.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6023 14.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9085 14.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 11.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3982 13.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 10.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7044 12.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 10.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 9.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5002 11.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9899 10.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6424 8.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 8.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8878 7.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5816 7.9031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2961 9.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4589 8.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5094 4.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2754 5.0137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8611 5.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3933 5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9790 6.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7451 6.3406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1126 9.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9692 9.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3915 3.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9236 4.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0951 4.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1594 6.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3308 6.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7250 8.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5665 8.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7858 9.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7044 7.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 8.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8629 7.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2147 7.6674 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3982 19.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9692 20.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8878 18.6871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7444 18.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 17.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4796 15.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9292 15.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7858 15.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3982 7.7853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1576 4.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0415 5.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2129 5.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6272 5.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0969 6.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5111 6.6468 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 2 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 2 0 0 0 0 23 22 1 0 0 0 0 24 21 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 5 1 0 0 0 0 61 7 1 0 0 0 0 62 11 1 0 0 0 0 63 13 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 20 1 0 0 0 0 67 22 1 0 0 0 0 37 68 1 1 0 0 0 69 40 1 0 0 0 0 41 70 1 1 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 M END > CHEM039217 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b7-5+,13-11+,18-17+,22-20+/t37-,40?,41-,42?,43?,44?,45-/m1/s1 > LPQVHUAOGUAQEW-WYBWWCOOSA-N > C45H79O13P > 859.088 > 858.525829602 > 9 > 138 > 98.98959966764349 > 0 > 6 > 0 > 0 > [(2R)-2-(hexadecanoyloxy)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 6.94 > 9.324643923333337 > -6.09 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 233.43820000000008 > 38 > 0 > 6.99e-04 g/l > (2R)-2-(hexadecanoyloxy)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:4(8Z,11Z,14Z,17Z)/16:0) $$$$