Mrv1652310031619562D 80 80 0 0 1 0 999 V2000 -1.6500 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6125 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3750 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9000 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6625 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 8.1908 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 -1.2375 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2375 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4125 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 11.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 10.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 7.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 6.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 6.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 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 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 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 44 42 1 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 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 52 44 1 0 0 0 0 45 53 1 6 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 5 1 0 0 0 0 67 7 1 0 0 0 0 68 11 1 0 0 0 0 69 13 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 39 74 1 1 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > BMDB0010020 > 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])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17,19,22-23,39,42-47,50-53H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5-,13-11-,19-17-,23-22-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > TZUWZPRSKVMDQR-LILYTCOVSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 105.99769334236817 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.78 > 10.090215222000001 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.61e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0010020 > PIP(20:4(8Z,11Z,14Z,17Z)/18:0) $$$$