Mrv1652303302020122D 59 58 0 0 1 0 999 V2000 21.5781 -3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9030 -3.5883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2278 -3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2532 -3.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5527 -3.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3761 -4.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9283 -3.1985 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5386 -2.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3181 -3.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6035 -2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2785 -3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9537 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6288 -3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4908 -4.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2666 -2.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5300 -2.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3416 -2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8355 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5499 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9789 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6934 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4079 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1223 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8369 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5513 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2659 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9803 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6948 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4093 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1237 -3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8382 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8382 -2.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2300 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6589 -4.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3734 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0879 -4.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8024 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5169 -4.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2313 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9459 -4.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6603 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3748 -4.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0893 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8038 -4.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5183 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2327 -4.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9472 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6617 -4.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6617 -5.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0067 -3.1366 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7468 -3.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3713 -2.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6421 -3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 1 0 0 0 13 15 1 0 0 0 0 12 16 1 6 0 0 0 12 17 1 1 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 5 35 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 2 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 2 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 2 0 0 0 0 6 54 1 0 0 0 0 57 56 2 0 0 0 0 58 56 1 0 0 0 0 59 56 1 0 0 0 0 15 56 1 0 0 0 0 M END > CDB001236 > CDB > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC > InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,39-40,43H,3-11,13,15-17,19,21-23,25,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b14-12-,20-18-,26-24-/t39-,40+/m0/s1 > RWWHGWAGIKRTIZ-MUJLYBRFSA-N > C42H78O13P2 > 853.0084 > 852.491765606 > 8 > 135 > 95.72016183480669 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.43 > 11.505995178 > -6.12 > 0 > 0 > -3 > 2.0402061436989314 > 1.3548792964151186 > -3.410499386302644 > 195.35 > 227.93560000000008 > 43 > 0 > 6.40e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > CDB001236 > PGP(18:0/18:3(6Z,9Z,12Z)) $$$$