Mrv1572004261615432D 80 80 0 0 1 0 999 V2000 1.2324 14.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 13.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 14.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 13.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 14.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 13.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 15.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 12.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 15.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 12.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 15.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 12.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 15.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 12.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 16.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 11.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 11.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 11.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 11.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5507 12.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 13.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 16.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 13.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 17.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 13.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 17.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 17.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 15.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 17.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0144 16.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 18.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6485 16.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 18.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1059 17.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0081 19.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2888 20.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8314 19.6385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7274 19.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 18.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3178 22.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 23.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5784 21.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9446 23.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6840 23.4957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8918 22.3065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3615 19.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9166 18.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0044 21.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1101 23.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5256 21.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 23.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8422 23.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1104 25.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2157 25.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 21.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 20.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5507 19.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 21.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1973 18.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7369 24.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 21.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4763 24.6849 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0996 21.1173 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 13.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 11.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 10.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 10.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 11.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 12.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 14.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8314 13.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 20.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0572 22.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4235 23.8616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8390 21.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9974 23.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 22.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 22.7639 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 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 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 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 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 11 1 0 0 0 0 67 13 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 70 20 1 0 0 0 0 71 21 1 0 0 0 0 72 24 1 0 0 0 0 73 26 1 0 0 0 0 39 74 1 1 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 78 45 1 0 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > CHEM039251 > 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)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,20-21,24,26,39,42-47,50-53H,3-10,12,14-16,19,22-23,25,27-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,18-17-,21-20-,26-24+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > HSQOBLKARCLSIK-CTSQFFSESA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 106.50739137148203 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-2-[(7E,10Z,13Z,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.78 > 10.090215222000001 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.51310000000012 > 42 > 0 > 4.58e-03 g/l > [(1R,3S)-3-{[(2R)-2-[(7E,10Z,13Z,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:0/22:4(7Z,10Z,13Z,16Z)) $$$$