Mrv1572004261616302D 86 86 0 0 1 0 999 V2000 -7.4021 1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7432 -5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1487 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4113 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3561 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7616 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9690 -4.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3745 -3.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5818 -4.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9874 -3.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1947 -3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -2.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 -3.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 -3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 -5.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 -5.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 -6.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -4.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -6.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -5.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -5.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 -6.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -6.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -8.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 -9.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 -8.6662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6371 -7.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -7.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -10.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -11.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -11.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -10.5109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3828 -12.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -11.8980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2316 -7.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -10.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -11.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -10.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -12.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -13.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -13.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -13.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -13.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -14.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 -8.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -8.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -7.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -9.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -8.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -12.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -12.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -9.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -13.0870 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -13.2852 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -9.1238 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 0.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5726 -3.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 -1.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3837 -5.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -2.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 -3.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 -2.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5911 -5.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -3.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -5.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -9.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 -10.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -12.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -11.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -10.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -11.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -12.6907 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 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 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 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 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 12 1 0 0 0 0 72 13 1 0 0 0 0 73 14 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 19 1 0 0 0 0 77 21 1 0 0 0 0 78 22 1 0 0 0 0 79 24 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 > CHEM039418 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(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)OC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)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/h11-14,17-19,21-22,24,39,42-47,50-52H,3-10,15-16,20,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,14-12+,19-17+,21-18+,24-22+/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > KJNITNACIIVMQN-LPHNFHDJSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.50727762375404 > 0 > 8 > 0 > 0 > {[(1S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.16e-02 g/l > [(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)) $$$$