Mrv1652310031620002D 86 86 0 0 1 0 999 V2000 1.4586 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9164 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -12.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -12.0355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8414 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -13.6855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1105 -13.2730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1105 -14.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -14.5105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0164 -9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -14.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -15.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -16.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -16.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -15.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -15.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -16.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -11.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -11.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -15.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -14.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -16.1605 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -15.7480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -12.0355 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -11.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -9.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -8.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -7.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -8.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -14.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -15.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -14.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -12.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -14.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -15.3355 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 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 2 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 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 5 1 0 0 0 0 71 7 1 0 0 0 0 72 11 1 0 0 0 0 73 13 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 20 1 0 0 0 0 77 21 1 0 0 0 0 78 24 1 0 0 0 0 79 25 1 0 0 0 0 39 80 1 1 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 > BMDB0010146 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCC(=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)CCCCCCCCCCCCCCC > 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/h5,7,11,13,17-18,20-21,24-25,39,42-47,50-52H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,18-17-,21-20-,25-24-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > VRWOUYFWRZJTCC-MSLORAMDSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 110.14629547105363 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.92 > 9.604727533999998 > -4.53 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.07e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010146 > PIP2(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) $$$$