Mrv1652303302020132D 133132 0 0 1 0 999 V2000 21.5852 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9101 -3.5790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2349 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2603 -3.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5597 -3.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3833 -4.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9354 -3.1893 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5457 -2.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3252 -3.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6105 -2.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2856 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9608 -2.7995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6359 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4978 -4.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2737 -2.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5371 -2.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3487 -2.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 -3.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 -3.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 -3.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8425 -3.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 -3.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2715 -3.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9860 -3.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7005 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4149 -3.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1295 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -3.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5584 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2729 -3.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9874 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7019 -3.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4163 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1308 -3.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8453 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8453 -2.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9515 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6660 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3805 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0950 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8095 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5239 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2385 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9529 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6674 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3819 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0964 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8109 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5253 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2398 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9543 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6687 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6687 -5.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0138 -3.1274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7539 -3.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3784 -2.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6492 -3.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2464 -2.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9778 -2.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6588 -2.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9731 -2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9422 -4.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1072 -4.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7423 -3.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3470 -3.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0679 -3.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5029 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 -2.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 -2.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 -3.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 -4.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 -4.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -2.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 -2.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 -4.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1924 -4.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 -2.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8060 -2.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 -4.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6727 -4.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 -2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7181 -2.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2385 -4.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7676 -4.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8443 -2.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5168 -2.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6276 -4.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4210 -4.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1908 -2.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9117 -2.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9043 -4.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7610 -4.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5796 -2.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3510 -2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5286 -4.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0521 -4.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0498 -2.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7125 -2.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9992 -4.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5170 -4.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 -3.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -5.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7759 -5.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 -3.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3435 -3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -5.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2666 -5.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3146 -3.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8415 -3.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0257 -5.7638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7621 -5.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0633 -3.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8505 -3.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1404 -5.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7645 -5.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0155 -3.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2844 -3.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4156 -5.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0802 -5.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8440 -3.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1687 -3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5273 -5.7449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2138 -5.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1599 -3.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6881 -3.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9515 -5.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6694 -5.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6174 -3.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1583 -3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2378 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4031 -4.3859 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 2 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 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 25 84 1 0 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 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 > CDB001240 > 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])([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])[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/h12-15,18,20,24,26,39-40,43H,3-11,16-17,19,21-23,25,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b14-12-,15-13-,20-18-,26-24-/t39-,40+/m0/s1 > LLCJUQDDGDERCH-FJNFSWOHSA-N > C42H76O13P2 > 850.9926 > 850.476115542 > 8 > 133 > 95.21533323581758 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.28 > 11.144073521333333 > -6.06 > 0 > 0 > -3 > 2.0402061436989314 > 1.3548792964151186 > -3.410499386302644 > 195.35 > 229.05220000000008 > 42 > 0 > 7.34e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > CDB001240 > PGP(18:1(11Z)/18:3(6Z,9Z,12Z)) $$$$