Mrv1652310031619592D 82 82 0 0 1 0 999 V2000 7.1320 -8.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2016 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 -9.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3914 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -8.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8514 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -8.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0412 -7.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -7.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5011 -8.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -8.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6910 -7.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -7.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1509 -8.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3408 -8.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8007 -9.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -7.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9905 -8.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -8.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -7.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 -9.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -6.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 -9.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -9.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -6.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -9.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -10.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 -10.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -8.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -10.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -10.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -11.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -11.2438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2394 -9.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -10.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -12.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -13.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -12.2822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3163 -12.0121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6281 -13.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -13.0923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4293 -8.9051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -9.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -12.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 -13.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -11.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -14.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -15.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -15.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 -14.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -14.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -14.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -10.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 -10.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -9.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -11.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -11.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -14.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -13.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -11.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -14.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -14.1725 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -10.9319 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -6.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -6.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -8.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -6.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -5.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -5.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -11.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -13.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -14.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -12.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 -11.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -12.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 -13.9024 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 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 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 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 1 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 17 1 0 0 0 0 71 19 1 0 0 0 0 72 22 1 0 0 0 0 73 23 1 0 0 0 0 74 27 1 0 0 0 0 75 29 1 0 0 0 0 39 76 1 1 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 44 79 1 1 0 0 0 45 80 1 1 0 0 0 81 46 1 0 0 0 0 47 82 1 1 0 0 0 M END > BMDB0010123 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=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)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C47H87O19P3/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/h17,19,22-23,27,29,39,42-47,50-52H,3-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b19-17-,23-22-,29-27-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > CDOVZHPHJIONRQ-HRTWLMMRSA-N > C47H87O19P3 > 1049.115 > 1048.505441575 > 13 > 156 > 113.28934606075804 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.99 > 10.328570847333335 > -4.72 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 263.26940000000013 > 45 > 0 > 1.98e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010123 > PIP2(20:3(5Z,8Z,11Z)/18:0) $$$$