Mrv1652303302020122D 59 58 0 0 1 0 999 V2000 21.5829 -3.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9078 -3.5896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2327 -3.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2580 -3.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5575 -3.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3810 -4.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9331 -3.1999 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5434 -2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3229 -3.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6083 -2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2834 -3.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9585 -2.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6337 -3.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4955 -4.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2715 -2.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5348 -2.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3465 -2.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8402 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5548 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2693 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9838 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6982 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4127 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1272 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8416 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5561 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2706 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9851 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6996 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4141 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1286 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8430 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8430 -2.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5203 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2348 -4.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9492 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6638 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3782 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0928 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8072 -4.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5217 -4.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2362 -4.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9506 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6651 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3796 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0941 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8086 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5231 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2376 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9520 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6665 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6665 -5.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0115 -3.1379 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7516 -3.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3761 -2.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6469 -3.8780 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 1 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 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 2 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 2 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 2 0 0 0 0 6 54 1 0 0 0 0 57 56 2 0 0 0 0 58 56 1 0 0 0 0 59 56 1 0 0 0 0 15 56 1 0 0 0 0 M END > CDB001235 > CDB > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC > InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,43H,3-11,13,15-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b14-12-,20-18-/t39-,40+/m0/s1 > BEGQHSCGKQAIAS-KKUBIFFLSA-N > C42H80O13P2 > 855.0243 > 854.50741567 > 8 > 137 > 96.73522900317914 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.49 > 11.867916834666666 > -6.16 > 0 > 0 > -3 > 2.0402061436989327 > 1.354879296415124 > -3.410499386302644 > 195.35 > 226.81900000000007 > 44 > 0 > 5.91e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > CDB001235 > PGP(18:0/18:2(9Z,12Z)) $$$$