Mrv0541 02271200262D 61 60 0 0 1 0 999 V2000 21.8892 -3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2141 -3.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5390 -3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5643 -3.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8638 -3.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6873 -4.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2394 -3.1860 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8497 -2.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6292 -3.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9145 -2.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5896 -3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2648 -2.7962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9400 -3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8018 -4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5778 -2.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8412 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6527 -2.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0031 -3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -3.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4321 -3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8610 -3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5755 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2900 -3.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0045 -3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7190 -3.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4335 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1479 -3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8624 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5769 -3.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2914 -3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0059 -3.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7204 -3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4349 -3.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1494 -3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1494 -2.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -4.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 -4.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8266 -4.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5409 -4.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2555 -4.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 -4.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6845 -4.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3988 -4.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1135 -4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8279 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5425 -4.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2568 -4.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9714 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6857 -4.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4003 -4.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1147 -4.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8293 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5437 -4.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2583 -4.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9727 -4.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9725 -5.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3178 -3.1240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.0579 -3.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6824 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9532 -3.8641 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 1 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 6 1 0 0 0 0 56 57 2 0 0 0 0 59 58 2 0 0 0 0 60 58 1 0 0 0 0 61 58 1 0 0 0 0 15 58 1 0 0 0 0 M END > hmdb > HMDB13572 > CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@]([H])(COP(=O)(O)OC[C@@]([H])(O)COP(=O)(O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC > InChI=1S/C44H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27-28,30,41-42,45H,3-10,15-16,20,23,26,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-,42+/m0/s1 > InChIKey=PFSWTMURXIWPPH-PSTRKZFMSA-N > 8 > 95.35975600427057 > 4 > 872.460465478 > 0 > C44H74O13P2 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.15 > 10.947445881333334 > -5.91 > 872.9981 > -3 > 2.040206143698786 > 1.3548792964147323 > -3.410499386302644 > 195.35 > 241.6040000000001 > 41 > 1.07e-03 g/l > (2S)-2-hydroxy-3-{[hydroxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxyphosphoryl]oxy}propoxyphosphonic acid $$$$