Mrv1652310031619582D 80 80 0 0 1 0 999 V2000 -14.7417 5.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 7.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2016 5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3914 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8514 6.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0412 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 6.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5011 6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8302 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6910 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 5.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1509 7.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3408 7.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 4.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8007 7.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 3.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9905 7.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 4.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 8.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 4.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 8.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 5.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 8.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 6.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 9.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 7.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 9.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 7.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 10.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 10.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 10.0359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3998 9.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 12.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 12.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 13.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8441 12.6752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7150 13.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 13.7553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6698 10.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 8.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 11.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 11.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 14.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 12.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 13.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 12.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 14.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 15.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 15.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 11.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 10.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 9.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 11.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 9.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 13.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 14.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 12.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 12.9452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 14.8355 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 11.5950 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 5.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 4.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 3.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 10.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 11.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 12.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 14.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 13.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 12.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 14.0254 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 2 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 1 0 0 0 0 20 18 2 0 0 0 0 21 19 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 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 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 12 1 0 0 0 0 69 14 1 0 0 0 0 70 18 1 0 0 0 0 71 20 1 0 0 0 0 72 24 1 0 0 0 0 73 26 1 0 0 0 0 37 74 1 1 0 0 0 75 40 1 0 0 0 0 76 41 1 0 0 0 0 42 77 1 1 0 0 0 43 78 1 1 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 M END > BMDB0010065 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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/C45H83O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h12,14,18,20,24,26,37,40-45,48-50H,3-11,13,15-17,19,21-23,25,27-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b14-12-,20-18-,26-24-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > PMLOEGYIUKYXPU-GXBYHFOBSA-N > C45H83O19P3 > 1021.061 > 1020.474141447 > 13 > 150 > 108.63546028977683 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.60 > 9.439433517333333 > -4.42 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 254.0674000000001 > 43 > 0 > 3.89e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010065 > PIP2(18:0/18:3(6Z,9Z,12Z)) $$$$