Mrv1652310031619562D 80 80 0 0 1 0 999 V2000 8.7446 5.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3154 10.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 10.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 6.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 10.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 5.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 6.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 9.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 6.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 9.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 9.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 6.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 9.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 9.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 8.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 8.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 9.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 7.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 7.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 10.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 8.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 8.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 11.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 9.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 11.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 12.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 11.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 12.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 11.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 13.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 13.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 15.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 14.4528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9704 12.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 13.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9143 17.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 17.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3423 16.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 17.4723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8847 18.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5414 16.6797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7630 12.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 12.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7152 16.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2576 18.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 15.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 17.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 18.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6334 20.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7999 20.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 16.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 17.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 13.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 15.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 14.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 18.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 16.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2279 19.4539 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 16.2833 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 7.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 8.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 8.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 8.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 7.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 7.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 8.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5557 9.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 14.6816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4864 17.6705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 18.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 15.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0838 18.2649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 17.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 16.8778 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 1 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 2 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 2 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 45 53 1 6 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 6 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 17 1 0 0 0 0 67 18 1 0 0 0 0 68 19 1 0 0 0 0 69 21 1 0 0 0 0 70 22 1 0 0 0 0 71 23 1 0 0 0 0 72 27 1 0 0 0 0 73 29 1 0 0 0 0 39 74 1 6 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > BMDB0010008 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h17-19,21-23,27,29,39,42-47,50-53H,3-16,20,24-26,28,30-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b19-17-,21-18-,23-22-,29-27-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > BRWWSVMPJJOHJA-QKKAKRGASA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 106.56706583157154 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.80 > 10.090215222000001 > -5.34 > 0 > 1 > -3 > 1.9166523982541963 > 1.0756803498303955 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.39e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0010008 > PIP(20:3(5Z,8Z,11Z)/18:1(9Z)) $$$$