Mrv1572004261615102D 78 78 0 0 1 0 999 V2000 18.9869 3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8218 8.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7725 3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4328 9.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3835 4.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1691 3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 9.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7801 4.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6150 9.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5657 4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2260 10.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1767 4.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0116 9.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0021 5.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6226 10.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6131 5.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3987 5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0097 6.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7953 6.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4063 6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2317 7.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4082 10.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4461 7.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0192 10.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2715 8.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8048 10.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4860 8.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4158 10.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3114 9.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2013 10.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5258 9.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8123 11.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9148 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5979 11.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1292 9.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6055 11.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0021 12.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3911 11.6262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2089 11.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9547 10.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7129 14.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1585 15.1591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4609 13.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3522 14.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6546 13.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1002 14.1990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0344 12.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1691 10.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5192 14.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4105 15.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0152 13.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7979 15.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4026 12.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2564 13.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7900 12.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9945 11.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8275 12.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5657 10.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2939 14.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0419 13.2388 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.7402 3.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9622 4.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4385 6.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5733 4.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9698 5.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1918 6.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8351 7.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8825 9.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9224 10.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3512 10.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2165 12.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9648 15.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6042 15.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2089 12.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9066 14.3735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8483 13.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5459 14.8100 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 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 16 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 2 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 2 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 18 1 0 0 0 0 66 20 1 0 0 0 0 67 21 1 0 0 0 0 68 24 1 0 0 0 0 69 26 1 0 0 0 0 70 30 1 0 0 0 0 71 32 1 0 0 0 0 39 72 1 1 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 76 45 1 0 0 0 0 77 46 1 0 0 0 0 47 78 1 1 0 0 0 M END > CHEM039113 > chemdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O > InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b13-11-,18-17+,21-20-,26-24+,32-30-/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > HNDKJAKTGIPBNM-UVZUGSDLSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 100.95474825505296 > 0 > 6 > 0 > 0 > [(2R)-2-[(4Z,7E,10Z,13E,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.24 > 9.851859596666667 > -6.31 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552461531209 > -3.6458130204247565 > 209.50999999999996 > 243.7568000000001 > 39 > 0 > 4.31e-04 g/l > (2R)-2-[(4Z,7E,10Z,13E,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) $$$$