Mrv1652303252017112D 63 62 0 0 1 0 999 V2000 22.6033 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9282 -3.5720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2531 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2784 -3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5779 -3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4014 -4.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9535 -3.1823 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.5638 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3433 -3.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6287 -2.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3038 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9789 -2.7925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6541 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5159 -4.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2919 -2.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5553 -2.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3669 -2.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7172 -3.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 -3.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1462 -3.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8606 -3.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5752 -3.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2897 -3.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0042 -3.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7186 -3.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4331 -3.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1476 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8620 -3.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5765 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2910 -3.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0055 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7200 -3.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4345 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1490 -3.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8634 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8634 -2.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1117 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5407 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2552 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9696 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6842 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3987 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1132 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8276 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5421 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2566 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9710 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6855 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4000 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1144 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8290 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5434 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2579 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9724 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6869 -4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6869 -5.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0320 -3.1204 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.7720 -3.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3965 -2.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6673 -3.8604 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 1 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 > BMDB0096771 > bmdb > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC > InChI=1S/C46H80O13P2/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/h5,7,11,13,17-19,21-23,26,28,43-44,47H,3-4,6,8-10,12,14-16,20,24-25,27,29-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1 > SVQRUOZQKSLQTQ-JYKMCOCGSA-N > C46H80O13P2 > 903.0671 > 902.50741567 > 8 > 141 > 100.48719938025823 > 0 > 4 > 0 > 0 > [(2S)-3-({[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid > 7.77 > 12.198504867999999 > -6.22 > 0 > 0 > -3 > 2.0402061436989327 > 1.354879296415124 > -3.410499386302644 > 195.35 > 249.6894000000001 > 44 > 0 > 5.38e-04 g/l > (2S)-3-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid > 0 > BMDB0096771 > PGP(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) $$$$