PE(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/22:5(7Z,10Z,13Z,16Z,19Z)) Mrv1652309142101502D 61 60 0 0 1 0 999 V2000 -3.8021 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 0.7721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4795 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1936 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9077 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7327 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4469 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1610 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9860 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7001 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4142 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1283 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1283 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8424 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5566 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3816 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0957 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8098 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6348 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3490 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0631 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6193 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3334 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0475 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8725 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5866 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3007 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1257 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8399 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5540 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3790 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0931 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8072 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6322 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3463 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0605 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 8 7 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 M END > HMDB0284315 > hmdb > [H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC > InChI=1S/C49H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-41-49(53)59-47(45-58-60(54,55)57-43-42-50)44-56-48(52)40-36-32-28-25-23-22-24-27-31-35-39-46(51)38-34-30-10-8-6-4-2/h5-8,11-12,14-15,17-18,20-23,27-28,30-32,34-35,39,46-47,51H,3-4,9-10,13,16,19,24-26,29,33,36-38,40-45,50H2,1-2H3,(H,54,55)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,23-22-,31-27-,32-28-,34-30-,39-35+/t46?,47-/m1/s1 > AJSHXYTUYPQVLR-OQXYEMOTSA-N > C49H76NO9P > 854.119 > 853.525770029 > 6 > 136 > 97.53813128916934 > 0 > 3 > 0 > 0 > (2-aminoethoxy)[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}propoxy]phosphinic acid > 7.72 > 10.573790038426438 > -6.84 > 0 > 0 > 0 > 17.720819929173768 > 1.86894492365336 > 9.99992933636335 > 154.60999999999999 > 260.01400000000007 > 40 > 0 > 1.23e-04 g/l > 2-aminoethoxy((2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}propoxy)phosphinic acid > 0 > HMDB0284315 > PE(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/22:5(7Z,10Z,13Z,16Z,19Z)) $$$$