Mrv1652303252017132D 63 62 0 0 1 0 999 V2000 22.6060 -3.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9309 -3.5820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2557 -3.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2812 -3.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5806 -3.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4040 -4.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9562 -3.1922 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.5665 -2.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3460 -3.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6314 -2.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3065 -3.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9816 -2.8024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6567 -3.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5187 -4.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2945 -2.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5579 -2.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3695 -2.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1489 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8634 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5778 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2924 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0068 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7213 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4358 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1502 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8647 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5792 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2938 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0082 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7227 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4372 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1516 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8661 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8661 -2.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3999 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5434 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2579 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9724 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6869 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4014 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1158 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8303 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5448 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2592 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9737 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6882 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4027 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1172 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8316 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5461 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2606 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9751 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6896 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6896 -5.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0346 -3.1303 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.7747 -3.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3992 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6700 -3.8704 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 2 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 2 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 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 6 1 0 0 0 0 58 59 2 0 0 0 0 61 60 2 0 0 0 0 62 60 1 0 0 0 0 63 60 1 0 0 0 0 15 60 1 0 0 0 0 M END > CHEM041368 > chemdb > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC > InChI=1S/C46H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,32,34,43-44,47H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-,44+/m0/s1 > RZQQCNACPLEEFI-LUUFVBKHSA-N > C46H74O13P2 > 897.0195 > 896.460465478 > 8 > 135 > 96.60828183196116 > 0 > 4 > 0 > 0 > [(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid > 7.19 > 11.112739898000001 > -5.90 > 0 > 0 > -3 > 2.0402061436637684 > 1.3548792963912257 > -3.410499386302644 > 195.35 > 253.0392000000001 > 41 > 0 > 1.14e-03 g/l > (2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid > 0 > PGP(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) $$$$