Mrv1572004261616382D 86 86 0 0 1 0 999 V2000 -4.8354 4.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9166 -2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 4.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4084 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 3.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0806 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5723 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8189 1.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2445 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3271 1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7362 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4084 2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5888 2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2610 2.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1136 3.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2941 3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9662 4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8189 5.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 3.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 5.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 6.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 7.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 7.2269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0489 5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 6.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 9.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 10.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 10.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 9.8631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7953 10.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 11.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2294 5.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 5.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 8.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 9.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 11.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 10.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 11.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 10.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 11.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 13.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 12.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 8.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 7.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 5.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 8.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 7.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 11.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 11.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 9.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 11.0105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 12.4857 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 8.5518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 1.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4745 0.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9001 2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0971 1.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 0.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 0.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -0.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 1.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 7.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 9.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 10.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 11.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 10.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 10.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 11.6661 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 2 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 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 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 47 46 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 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 6 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 6 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 11 1 0 0 0 0 71 13 1 0 0 0 0 72 14 1 0 0 0 0 73 16 1 0 0 0 0 74 17 1 0 0 0 0 75 19 1 0 0 0 0 76 22 1 0 0 0 0 77 23 1 0 0 0 0 78 27 1 0 0 0 0 79 29 1 0 0 0 0 39 80 1 6 0 0 0 81 42 1 0 0 0 0 82 43 1 0 0 0 0 83 44 1 0 0 0 0 45 84 1 1 0 0 0 85 46 1 0 0 0 0 47 86 1 1 0 0 0 M END > CHEM039445 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)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)C1([H])O > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13-14,16-17,19,22-23,27,29,39,42-47,50-52H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,16-14+,19-17+,23-22+,29-27+/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > XPMKHMDELDTARN-BPUHRYTKSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 110.99889193773352 > 0 > 8 > 0 > 0 > {[(1S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.94 > 9.604727533999998 > -4.59 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 2.71e-02 g/l > [(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)) $$$$