Mrv1652310031619572D 76 76 0 0 1 0 999 V2000 -7.7056 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8365 5.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8955 6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7563 5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 6.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4863 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6761 6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4061 7.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 5.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5960 7.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3259 8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 5.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 6.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 8.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 7.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2457 9.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 7.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 9.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1655 10.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 9.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 10.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 10.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 11.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 10.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 11.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 11.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 13.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 14.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 13.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0052 12.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 12.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 15.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 16.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 16.8735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7273 16.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4800 17.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 17.4136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5453 12.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 11.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 14.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 16.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 17.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 16.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 18.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 17.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 18.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 19.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 14.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 13.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 12.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 14.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 12.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 17.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 18.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 15.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 17.4136 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 18.7639 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 14.7132 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 4.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 4.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 14.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 15.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 16.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 17.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 16.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 16.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 17.9537 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 42 50 1 6 0 0 0 59 35 1 0 0 0 0 59 38 1 0 0 0 0 60 36 1 0 0 0 0 37 61 1 1 0 0 0 61 39 1 0 0 0 0 62 44 1 0 0 0 0 45 63 1 6 0 0 0 43 64 1 6 0 0 0 65 51 1 0 0 0 0 65 52 1 0 0 0 0 65 53 2 0 0 0 0 65 62 1 0 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 60 1 0 0 0 0 67 64 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 37 70 1 1 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 42 73 1 1 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 45 76 1 1 0 0 0 M END > BMDB0010039 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)61-37(35-59-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-18,37,40-45,48-50H,3-16,19-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b18-17-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > HMLDFXMNDDOXMX-HPROVJMKSA-N > C45H87O19P3 > 1025.093 > 1024.505441575 > 13 > 154 > 111.1344563238351 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-icos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.48 > 10.163276830666664 > -4.59 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 251.83420000000012 > 45 > 0 > 2.64e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-icos-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010039 > PIP2(16:0/20:1(11Z)) $$$$