Mrv1652303302020132D 133132 0 0 1 0 999 V2000 21.5832 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9081 -3.5771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2330 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2583 -3.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5578 -3.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3813 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9334 -3.1874 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5437 -2.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3232 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6085 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2836 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9588 -2.7976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6340 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4958 -4.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2718 -2.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5352 -2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3467 -2.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4116 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1261 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8405 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5550 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9840 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6985 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4130 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1275 -3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8419 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5564 -3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2709 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9854 -3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6999 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4144 -3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1288 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8434 -3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8434 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5206 -4.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 -4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9495 -4.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6640 -4.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3785 -4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0930 -4.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8075 -4.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5220 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2365 -4.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9509 -4.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6654 -4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3799 -4.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0944 -4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8089 -4.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5233 -4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2378 -4.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9523 -4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6668 -4.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6668 -5.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0118 -3.1255 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7519 -3.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3764 -2.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 -3.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2351 -2.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9725 -2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6416 -2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9533 -2.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0748 -4.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0485 -4.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7206 -3.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2966 -3.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0753 -3.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5320 -1.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -2.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -2.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 -3.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -4.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -4.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5997 -2.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 -2.2489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7106 -4.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3604 -4.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1519 -2.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9056 -2.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 -4.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8553 -4.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -2.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2710 -2.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3672 -4.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0280 -4.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3701 -2.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1894 -2.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2744 -4.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9950 -4.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2282 -2.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8936 -2.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0946 -4.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6098 -4.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6107 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3500 -2.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5407 -4.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0496 -4.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0645 -2.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7400 -2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9849 -4.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5219 -4.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0347 -4.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 -5.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -5.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8595 -3.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -3.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8302 -5.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 -5.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7771 -3.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9431 -3.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 -5.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9026 -5.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2406 -3.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9573 -3.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1026 -5.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9116 -5.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2772 -3.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8050 -3.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0545 -5.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7382 -5.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7419 -3.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2525 -3.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4556 -5.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2165 -5.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1778 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6889 -3.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9452 -5.7626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6347 -5.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6146 -3.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1406 -3.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2273 -2.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2857 -4.5004 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 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 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 40109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42112 1 0 0 0 0 43113 1 0 0 0 0 44114 1 0 0 0 0 44115 1 0 0 0 0 45116 1 0 0 0 0 46117 1 0 0 0 0 47118 1 0 0 0 0 47119 1 0 0 0 0 48120 1 0 0 0 0 48121 1 0 0 0 0 49122 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 > CDB001246 > 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])([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])[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/h6,8,12,14,17-20,39-40,43H,3-5,7,9-11,13,15-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b8-6-,14-12-,19-17-,20-18-/t39-,40+/m0/s1 > XPIYGMWTYQZICC-SILBTBCMSA-N > C42H76O13P2 > 850.9926 > 850.476115542 > 8 > 133 > 95.81051134614991 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.25 > 11.144073521333333 > -6.06 > 0 > 0 > -3 > 2.0402061436989327 > 1.354879296415124 > -3.410499386302644 > 195.35 > 229.05220000000008 > 42 > 0 > 7.47e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > CDB001246 > PGP(18:1(9Z)/18:3(9Z,12Z,15Z)) $$$$