Mrv1652310031620002D 86 86 0 0 1 0 999 V2000 -12.9700 -6.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3284 -5.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4567 -4.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8151 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9434 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3018 -3.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4301 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2001 -1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3284 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6868 -0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9168 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2752 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5053 -0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3770 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6070 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4787 -2.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7088 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -2.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5805 -3.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8105 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -4.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 -4.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 -4.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9123 -5.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -5.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -7.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -8.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 -7.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7839 -5.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 -10.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -11.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0934 -11.0511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6120 -10.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2047 -11.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 -11.8211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4255 -6.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 -5.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9456 -9.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 -11.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -10.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1310 -12.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 -12.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1877 -13.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 -11.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -12.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 -13.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 -10.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 -9.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -6.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -8.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 -6.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5011 -12.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -12.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 -9.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3160 -12.8477 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -12.3344 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 -9.5113 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 0.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 0.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5319 -3.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7885 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 0.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0983 -0.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8151 0.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4036 0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8637 -0.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -7.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2419 -10.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 -12.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -11.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -10.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9084 -11.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -12.5910 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 2 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 26 23 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 44 52 1 6 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 8 1 0 0 0 0 71 10 1 0 0 0 0 72 11 1 0 0 0 0 73 13 1 0 0 0 0 74 14 1 0 0 0 0 75 16 1 0 0 0 0 76 17 1 0 0 0 0 77 18 1 0 0 0 0 78 20 1 0 0 0 0 79 21 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 44 83 1 1 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 > BMDB0010142 > bmdb > [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC\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)[C@@]1([H])O > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h8,10-11,13-14,16-18,20-21,39,42-47,50-52H,3-7,9,12,15,19,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b10-8-,13-11-,16-14-,18-17-,21-20-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > MNDIHVSZIAXWNG-GQMXVEOTSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.70738507182165 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.91 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.17e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010142 > PIP2(22:3(10Z,13Z,16Z)/16:2(9Z,12Z)) $$$$