Mrv1652303302020132D 133132 0 0 1 0 999 V2000 21.5784 -3.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9033 -3.5834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2282 -3.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2536 -3.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5530 -3.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3765 -4.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9286 -3.1936 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5389 -2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3185 -3.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6038 -2.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2789 -3.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9541 -2.8038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6292 -3.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4911 -4.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 -2.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5304 -2.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3420 -2.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8358 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5503 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9793 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6938 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4082 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1227 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8372 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5516 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2662 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9806 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6952 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4096 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1241 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8386 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8386 -2.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2303 -4.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9448 -4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6593 -4.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3738 -4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0883 -4.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8028 -4.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5172 -4.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2317 -4.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9462 -4.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6606 -4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3751 -4.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0896 -4.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8042 -4.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5186 -4.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2331 -4.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9476 -4.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6620 -4.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6620 -5.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0071 -3.1317 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7471 -3.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3716 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6425 -3.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2340 -2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9692 -2.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6447 -2.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9555 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0937 -4.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0614 -4.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 -3.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3193 -4.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 -3.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 -1.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8194 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -2.5977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 -3.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -4.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 -4.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 -2.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3573 -2.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -4.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -4.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1532 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8835 -2.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0986 -4.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6211 -4.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -2.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3590 -2.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4496 -4.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3112 -4.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3191 -2.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2758 -2.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2568 -3.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4014 -4.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2288 -2.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8814 -2.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8621 -4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7436 -4.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5894 -2.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3065 -2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5305 -4.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0501 -4.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0171 -2.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6734 -2.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9867 -4.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5182 -4.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 -4.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -5.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 -5.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8306 -3.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3600 -3.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 -5.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 -5.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2965 -3.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8148 -3.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0114 -5.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7190 -5.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8935 -3.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1744 -3.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2792 -5.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9473 -5.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8286 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2813 -3.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2658 -5.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9745 -5.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8214 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1685 -3.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4892 -5.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1966 -5.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1607 -3.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6755 -3.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9257 -5.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6446 -5.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6014 -3.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1354 -3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2236 -2.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3197 -4.4773 0.0000 H 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 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 2 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 1 60 1 0 0 0 0 1 61 1 0 0 0 0 3 62 1 0 0 0 0 3 63 1 0 0 0 0 9 64 1 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 17 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 0 0 0 0 24 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 30 93 1 0 0 0 0 30 94 1 0 0 0 0 31 95 1 0 0 0 0 31 96 1 0 0 0 0 32 97 1 0 0 0 0 32 98 1 0 0 0 0 33 99 1 0 0 0 0 33100 1 0 0 0 0 34101 1 0 0 0 0 34102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 39108 1 0 0 0 0 39109 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 0 0 0 0 43115 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 0 0 0 0 46119 1 0 0 0 0 47120 1 0 0 0 0 47121 1 0 0 0 0 48122 1 0 0 0 0 49123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 51126 1 0 0 0 0 51127 1 0 0 0 0 52128 1 0 0 0 0 52129 1 0 0 0 0 53130 1 0 0 0 0 53131 1 0 0 0 0 58132 1 0 0 0 0 59133 1 0 0 0 0 M END > CDB001245 > CDB > [H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > InChI=1S/C42H76O13P2/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/h12,14,17-20,24,26,39-40,43H,3-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1 > GZKLQKRKAHHASI-MNHFJEBCSA-N > C42H76O13P2 > 850.9926 > 850.476115542 > 8 > 133 > 94.0989413809788 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.30 > 11.144073521333333 > -6.08 > 0 > 0 > -3 > 2.0402061436989314 > 1.3548792964151186 > -3.410499386302644 > 195.35 > 229.05220000000008 > 42 > 0 > 7.14e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > CDB001245 > PGP(18:1(9Z)/18:3(6Z,9Z,12Z)) $$$$