Mrv1652310031619572D 80 80 0 0 1 0 999 V2000 -0.7265 10.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1672 8.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 10.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3663 8.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 11.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 11.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3367 7.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 10.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1078 6.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 10.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3070 6.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 10.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0782 5.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 9.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2773 5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 8.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 7.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 7.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 6.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0485 4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 7.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 6.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2477 4.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 5.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0189 3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 5.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 3.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 3.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1883 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 0.3426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2138 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 1.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.9986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7347 -2.7995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1310 -1.4266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4129 2.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 1.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -2.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -3.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -4.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -4.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 0.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 0.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -3.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 -0.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -4.1724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -0.0537 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 11.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 12.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 11.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 10.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 9.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1883 7.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 6.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 6.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 0.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -3.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 -3.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -2.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -2.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -1.1978 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 24 1 0 0 0 0 26 23 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 > BMDB0010027 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCC(=O)OC[C@]([H])(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)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)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 > YWZVHTNPPVGJPJ-ACVKCLSDSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 105.88982581766334 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.75 > 10.090215222000001 > -5.31 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.70e-03 g/l > [(1R,2R,3S)-3-{[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0010027 > PIP(22:4(10Z,13Z,16Z,19Z)/16:0) $$$$