Mrv1652303252017112D 63 62 0 0 1 0 999 V2000 22.6022 -3.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9271 -3.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2520 -3.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2774 -3.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5769 -3.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4003 -4.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9524 -3.1886 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.5627 -2.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3422 -3.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6276 -2.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3027 -3.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9778 -2.7988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6529 -3.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5149 -4.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2908 -2.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5541 -2.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3658 -2.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7162 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1451 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8596 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5741 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0031 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7175 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4321 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1465 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8610 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5755 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2900 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0045 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7189 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4334 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1479 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8623 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8623 -2.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8252 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5396 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9686 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6831 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3976 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1120 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8265 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5410 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2555 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9700 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6844 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3989 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1134 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8279 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5423 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2568 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9713 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6859 -4.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6859 -5.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0308 -3.1267 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.7709 -3.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3955 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6662 -3.8667 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 2 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 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 > CHEM041339 > chemdb > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC > InChI=1S/C46H78O13P2/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/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1 > IJLGTUSMDTXIPD-JJTNLPPNSA-N > C46H78O13P2 > 901.0512 > 900.491765606 > 8 > 139 > 99.53738135103984 > 0 > 4 > 0 > 0 > [(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid > 7.63 > 11.836583211333334 > -6.14 > 0 > 0 > -3 > 2.04020614366377 > 1.3548792963912315 > -3.410499386302644 > 195.35 > 250.8060000000001 > 43 > 0 > 6.54e-04 g/l > (2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid > 0 > PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) $$$$