PS(16:1(9Z)/12:0(3-OH)) Mrv1652308101903112D 49 48 0 0 1 0 999 V2000 21.1276 -3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2288 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5536 -4.5894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8784 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9038 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2032 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0267 -5.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5790 -4.1996 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1892 -3.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9688 -4.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2541 -3.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9292 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6043 -3.8098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1413 -5.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3005 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0978 -3.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3005 -2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1079 -4.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4888 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4888 -3.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7747 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0605 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3464 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6322 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9181 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2039 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4898 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2365 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3122 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3122 -6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5981 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8839 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8839 -6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1698 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4556 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7415 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0273 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3132 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 1 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 6 19 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 8 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 1 1 6 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 7 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 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 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > M2MDB003992 > M2MDB > [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CC(O)CCCCCCCCC > InChI=1S/C34H64NO11P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-32(37)43-26-30(27-44-47(41,42)45-28-31(35)34(39)40)46-33(38)25-29(36)23-21-19-17-10-8-6-4-2/h12-13,29-31,36H,3-11,14-28,35H2,1-2H3,(H,39,40)(H,41,42)/b13-12-/t29?,30-,31+/m1/s1 > KTAWMTJIYFYOTJ-YEGNOAIXSA-N > C34H64NO11P > 693.856 > 693.421698883 > 8 > 111 > 79.04593154798096 > 0 > 4 > 0 > 0 > (2S)-2-amino-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(3-hydroxydodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid > 2.68 > 6.122499382075322 > -6.18 > 0 > 0 > -1 > 2.1783960153966304 > 1.4680339989465097 > 9.376603434387796 > 191.91 > 181.06190000000004 > 35 > 0 > 4.57e-04 g/l > (2S)-2-amino-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(3-hydroxydodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid > 0 > ECMDB23602 > PS(16:1(9Z)/12:0(3-OH)) $$$$