Mrv1652310031619542D 80 80 0 0 1 0 999 V2000 8.8700 11.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 13.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6934 11.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 13.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1507 10.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9741 10.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 14.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3400 11.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 14.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1633 11.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 15.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5292 11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 15.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0718 12.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 16.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4377 13.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9803 14.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1570 14.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6996 14.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 14.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 16.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 13.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 17.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 14.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 17.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 15.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 17.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1382 15.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 17.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5041 16.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 18.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 17.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 18.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4126 18.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 20.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 20.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8638 20.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8512 19.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9553 18.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0088 22.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9560 23.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3222 22.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5300 23.7216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2166 24.1790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5828 22.8983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3939 20.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 18.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7482 22.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6426 24.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 21.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 24.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 24.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 26.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 25.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 21.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0018 20.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 19.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 21.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3212 19.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1637 25.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 22.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8503 25.4597 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 21.6176 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7848 9.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 9.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6207 10.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3525 12.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2610 13.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3462 14.8044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0655 15.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4189 15.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4064 20.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6954 23.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9032 24.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 22.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 24.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2694 23.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 23.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 45 53 1 6 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 5 1 0 0 0 0 67 7 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 20 1 0 0 0 0 73 21 1 0 0 0 0 39 74 1 1 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > BMDB0009922 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17-18,20-21,39,42-47,50-53H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5-,13-11-,18-17-,21-20-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > OXBDQZJHLRKLND-ACVKCLSDSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 106.71971949585016 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.75 > 10.090215222000001 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.67e-03 g/l > [(1R,2R,3S)-3-{[(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009922 > PIP(16:0/22:4(10Z,13Z,16Z,19Z)) $$$$