Mrv1652303302020132D 137136 0 0 1 0 999 V2000 21.5850 -3.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9098 -3.5775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2347 -3.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2601 -3.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5596 -3.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3830 -4.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9352 -3.1878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5455 -2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3250 -3.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6103 -2.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2854 -3.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9606 -2.7980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6357 -3.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4976 -4.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2735 -2.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5369 -2.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3485 -2.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4134 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8423 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2713 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9858 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7003 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4147 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1292 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8437 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5582 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2727 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9872 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7017 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4162 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1306 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8451 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8451 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -4.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2369 -4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9513 -4.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6658 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3803 -4.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0948 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 -4.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5237 -4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2382 -4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9527 -4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6672 -4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3817 -4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0962 -4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5251 -4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2396 -4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9541 -4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6685 -4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6685 -5.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0136 -3.1258 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7537 -3.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3782 -2.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 -3.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2441 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9767 -2.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6559 -2.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9700 -2.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1220 -4.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0875 -4.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7581 -3.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3406 -4.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 -3.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5114 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 -2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -3.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 -4.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 -4.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 -2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3941 -2.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6613 -4.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1878 -4.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 -2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 -2.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1229 -4.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6450 -4.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5968 -2.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3252 -2.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6211 -4.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2467 -4.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2743 -2.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1542 -2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6587 -4.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1776 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2580 -2.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9267 -2.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1159 -4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6258 -4.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6388 -2.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3583 -2.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5451 -4.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0711 -4.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0781 -2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7494 -2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9929 -4.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5262 -4.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 -3.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6478 -5.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 -5.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 -3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 -3.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4578 -5.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2309 -5.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2975 -3.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8210 -3.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 -5.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -5.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7568 -3.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2795 -3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7785 -5.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6583 -5.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6888 -3.6771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3150 -3.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5923 -5.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3300 -5.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2922 -3.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8143 -3.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0197 -5.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7494 -5.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7358 -3.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2513 -3.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4870 -5.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2085 -5.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1717 -3.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6881 -3.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9247 -5.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6618 -5.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6160 -3.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1479 -3.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2343 -2.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3722 -4.4199 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 1 0 0 0 0 44 43 2 0 0 0 0 45 44 1 0 0 0 0 46 45 1 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 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 42115 1 0 0 0 0 43116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 46120 1 0 0 0 0 46121 1 0 0 0 0 47122 1 0 0 0 0 47123 1 0 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 49126 1 0 0 0 0 49127 1 0 0 0 0 50128 1 0 0 0 0 50129 1 0 0 0 0 51130 1 0 0 0 0 51131 1 0 0 0 0 52132 1 0 0 0 0 52133 1 0 0 0 0 53134 1 0 0 0 0 53135 1 0 0 0 0 58136 1 0 0 0 0 59137 1 0 0 0 0 M END > CDB001242 > 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])([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])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/C42H80O13P2/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/h14,16-17,19,39-40,43H,3-13,15,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-,19-17-/t39-,40+/m0/s1 > HGTCUZQDUITQOP-MYVKIHSOSA-N > C42H80O13P2 > 855.0243 > 854.50741567 > 8 > 137 > 96.03660152943418 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.47 > 11.867916834666666 > -6.15 > 0 > 0 > -3 > 2.0402061436989327 > 1.354879296415124 > -3.410499386302644 > 195.35 > 226.81900000000007 > 44 > 0 > 6.01e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > CDB001242 > PGP(18:1(9Z)/18:1(11Z)) $$$$