Mrv1572004261615502D 80 80 0 0 1 0 999 V2000 9.5104 8.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 14.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 8.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 15.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7911 9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6144 9.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 16.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0718 10.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 15.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7059 10.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 16.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1633 11.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 16.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7974 12.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 17.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9741 12.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 17.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6081 13.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7848 13.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 17.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4189 13.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 17.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 14.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 18.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 18.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9678 16.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 19.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6019 16.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 19.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0593 17.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 19.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6934 18.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3149 19.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1507 18.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0530 21.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 21.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 21.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7723 20.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7848 19.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3627 23.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4155 24.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 23.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9895 24.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7289 24.8968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9367 23.7076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4064 21.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 19.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0493 23.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1549 24.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5705 22.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3029 24.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8871 25.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1552 26.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2606 26.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3212 22.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 21.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 20.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9678 22.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2422 20.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7818 25.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1973 23.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5212 26.0860 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1445 22.5183 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4252 10.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9803 8.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8826 10.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9866 11.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5167 11.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0655 13.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 13.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6996 14.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 21.7789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1021 23.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4683 25.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8839 22.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0423 25.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6761 24.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2501 24.1650 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 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 21 1 0 0 0 0 24 22 2 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 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 5 1 0 0 0 0 67 7 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 19 1 0 0 0 0 72 22 1 0 0 0 0 73 24 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 > CHEM039272 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17,19,22,24,39,42-47,50-53H,3-4,6,8-10,12,14-16,18,20-21,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5+,13-11+,19-17+,24-22+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > ZYQGGPOZVJMKGZ-CETWDKOYSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 107.7445910068424 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.78 > 10.090215222000001 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.62e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:0/20:4(8Z,11Z,14Z,17Z)) $$$$