Mrv1652303302020122D 59 58 0 0 1 0 999 V2000 21.5800 -3.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9049 -3.5738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2297 -3.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2552 -3.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5546 -3.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3781 -4.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9302 -3.1841 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5405 -2.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3200 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6054 -2.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2805 -3.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9556 -2.7943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6307 -3.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4926 -4.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2685 -2.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5319 -2.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3435 -2.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1228 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5518 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2664 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9808 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6953 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4098 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1243 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8387 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5532 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2678 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9823 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6967 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4112 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1257 -3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8401 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8401 -2.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2318 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9464 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6608 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3753 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0898 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8043 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5188 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2332 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9477 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6622 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3767 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0912 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8057 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5202 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2346 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9491 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6636 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6636 -5.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0086 -3.1222 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7487 -3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3732 -2.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6440 -3.8622 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 2 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 > CDB001237 > 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/C\C=C/CC > InChI=1S/C42H78O13P2/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/h6,8,12,14,18,20,39-40,43H,3-5,7,9-11,13,15-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b8-6-,14-12-,20-18-/t39-,40+/m0/s1 > UREAXWRGANGTBR-MWIPVWBPSA-N > C42H78O13P2 > 853.0084 > 852.491765606 > 8 > 135 > 96.54555494016844 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.42 > 11.505995178 > -6.11 > 0 > 0 > -3 > 2.0402061436989327 > 1.354879296415124 > -3.410499386302644 > 195.35 > 227.93560000000008 > 43 > 0 > 6.56e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > CDB001237 > PGP(18:0/18:3(9Z,12Z,15Z)) $$$$