Mrv1652310031619552D 82 82 0 0 1 0 999 V2000 6.3789 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 13.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 4.6184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0461 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 6.0474 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 -1.4586 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 6.0474 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 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 5.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.3329 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 1.4289 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 7.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 9.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6461 8.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 10.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 11.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 11.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 10.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 3.9039 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 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 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 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 21 1 0 0 0 0 24 22 2 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 2 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 6 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 11 1 0 0 0 0 67 13 1 0 0 0 0 68 14 1 0 0 0 0 69 16 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 24 1 0 0 0 0 74 28 1 0 0 0 0 75 30 1 0 0 0 0 39 76 1 6 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 46 81 1 1 0 0 0 47 82 1 1 0 0 0 M END > BMDB0009967 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=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)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13-14,16-17,19,22,24,28,30,39,42-47,50-53H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,16-14-,19-17-,24-22-,30-28-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > HYVUWABQXJGFQJ-PQXUJIHGSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 104.98428601156799 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.62 > 9.728293565333335 > -5.32 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 254.6297000000001 > 41 > 0 > 4.67e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009967 > PIP(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)) $$$$