Mrv1572004261616392D 82 82 0 0 1 0 999 V2000 -0.8160 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4517 -5.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6351 -5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5124 -6.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2062 -7.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3897 -7.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 -2.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0835 -8.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 -3.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2669 -8.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -3.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -4.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9607 -8.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -5.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1442 -9.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -6.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8380 -9.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -7.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0214 -9.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -10.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -9.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -10.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -9.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 -11.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -11.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -13.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -12.6251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9388 -10.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -11.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -14.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -15.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -14.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -14.1877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7255 -15.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -15.5145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1222 -10.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -11.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -13.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -15.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -14.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -16.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -17.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -17.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -16.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -16.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -17.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -12.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -12.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 -11.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -13.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -12.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -16.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -16.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 -13.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -16.9435 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -16.8414 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 -12.8608 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -1.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 0.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -1.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 -2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -2.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -4.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -5.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 -5.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -12.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -14.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -16.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -15.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -13.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -15.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -16.3311 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 2 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 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 2 0 0 0 0 23 22 1 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 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 50 42 1 0 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 5 1 0 0 0 0 69 7 1 0 0 0 0 70 11 1 0 0 0 0 71 13 1 0 0 0 0 72 17 1 0 0 0 0 73 18 1 0 0 0 0 74 20 1 0 0 0 0 75 22 1 0 0 0 0 37 76 1 1 0 0 0 77 40 1 0 0 0 0 78 41 1 0 0 0 0 79 42 1 0 0 0 0 43 80 1 1 0 0 0 81 44 1 0 0 0 0 45 82 1 1 0 0 0 M END > CHEM039447 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=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)CCCCCCCCCCCCCCC > InChI=1S/C45H81O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-18,20,22,37,40-45,48-50H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b7-5+,13-11+,18-17+,22-20+/t37-,40?,41?,42?,43+,44?,45+/m1/s1 > MSXOYZHHAHMCNE-CXIFGQCBSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 108.366809123505 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.57 > 9.077511860666668 > -4.35 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 255.1840000000001 > 42 > 0 > 4.57e-02 g/l > [(1S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(20:4(8Z,11Z,14Z,17Z)/16:0) $$$$