Mrv1652310031620002D 86 86 0 0 1 0 999 V2000 -2.6151 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0467 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3322 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6177 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9033 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1888 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4743 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7599 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 8.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6151 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 10.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 11.2993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4730 10.5849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 12.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 12.0138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9007 7.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 9.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 11.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 11.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 11.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 13.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 12.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 13.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 13.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 14.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 8.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 8.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 7.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 9.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 12.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 12.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 9.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 12.7283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 13.4427 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 9.1559 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 0.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 4.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 8.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 10.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 12.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 12.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 10.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 11.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 12.7283 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 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 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 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 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 19 1 0 0 0 0 77 21 1 0 0 0 0 78 22 1 0 0 0 0 79 23 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 > BMDB0010139 > bmdb > [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)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC > InChI=1S/C47H83O19P3/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/h5,7,11,13,17-19,21-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > KCVODVLHOOAWOQ-NUBFAALNSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.98628328483319 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-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 > 3.13e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010139 > PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) $$$$