Mrv1652310031619592D 80 80 0 0 1 0 999 V2000 -15.5862 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8717 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1572 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4427 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7283 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0138 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2993 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5849 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8704 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 8.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 9.1559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4401 7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 11.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 12.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 12.1243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2980 11.4099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4730 12.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 12.8388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7257 7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 7.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 10.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 12.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 12.1243 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 -4.2355 14.3783 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 -5.5836 13.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 14.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 14.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 9.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 9.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 10.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 8.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 13.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 13.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 10.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 13.5533 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 14.2677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 9.9809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.8704 0.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 9.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 11.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 12.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 12.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 11.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 12.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 13.5533 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 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 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 17 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 21 1 0 0 0 0 39 74 1 6 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 44 77 1 1 0 0 0 45 78 1 1 0 0 0 79 46 1 0 0 0 0 47 80 1 1 0 0 0 M END > BMDB0010093 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)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/C47H89O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)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/h17-19,21,39,42-47,50-52H,3-16,20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b19-17-,21-18-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > NHWBDGSSEOCDER-WPAZGNGESA-N > C47H89O19P3 > 1051.131 > 1050.52109164 > 13 > 158 > 113.54347254182323 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 10.690492503999998 > -4.84 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 262.1528000000001 > 46 > 0 > 1.53e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010093 > PIP2(18:1(9Z)/20:1(11Z)) $$$$