Mrv1572004261615332D 74 74 0 0 1 0 999 V2000 17.9209 16.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 16.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0976 16.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7317 17.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 15.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9084 17.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 15.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5425 18.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 14.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7192 18.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 14.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3533 19.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 14.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5300 19.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 14.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0726 18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 13.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2493 18.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7919 17.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 13.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1578 17.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7004 16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 12.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 15.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4861 12.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6089 14.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 11.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9748 14.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6753 11.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5174 13.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 10.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8833 12.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8646 10.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4260 12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2305 10.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7004 9.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6089 8.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2430 9.2468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7919 11.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0538 10.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4178 6.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1572 6.5798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7312 6.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2100 7.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7840 7.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5234 7.8605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6152 11.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5112 10.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3650 5.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8438 6.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9918 6.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9494 7.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0974 7.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3470 9.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2030 9.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 10.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4322 8.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4197 9.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5762 8.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8896 9.1412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.2618 17.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8107 19.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4385 17.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8833 19.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9811 17.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8771 16.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 9.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1044 5.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8966 6.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0446 7.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4706 7.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8368 8.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 8.2264 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 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 22 2 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 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 43 51 1 6 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 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 19 1 0 0 0 0 66 22 1 0 0 0 0 67 23 1 0 0 0 0 39 68 1 1 0 0 0 69 42 1 0 0 0 0 43 70 1 1 0 0 0 71 44 1 0 0 0 0 72 45 1 0 0 0 0 73 46 1 0 0 0 0 47 74 1 1 0 0 0 M END > CHEM039205 > chemdb > [H]\C(CCCCC)=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)CCCCCCCCCCCCCCCCC > InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,23-22+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > CTHODJWPFIBECC-XUGAOYLDSA-N > C47H85O13P > 889.158 > 888.572779795 > 9 > 146 > 103.34081958157708 > 0 > 6 > 0 > 0 > [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.77 > 10.575702910000002 > -6.39 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 241.5236000000001 > 41 > 0 > 3.64e-04 g/l > (2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:3(8Z,11Z,14Z)/18:0) $$$$