Mrv1572004261615422D 78 78 0 0 1 0 999 V2000 9.9880 5.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 14.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8321 6.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4558 6.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 14.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2999 7.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 14.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9235 8.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7676 8.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 15.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3912 9.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 14.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2353 10.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 15.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8590 10.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6385 10.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2622 11.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1063 11.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 15.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7299 12.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 15.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5740 13.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 15.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7944 13.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 15.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6385 14.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 15.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8590 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1817 16.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2353 14.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 15.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4558 14.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9880 16.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3912 17.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7676 16.5113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5849 16.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2999 15.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8862 18.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1562 19.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0760 18.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8060 19.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6161 20.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5360 19.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4289 17.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 15.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4263 17.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9664 19.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8060 17.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2659 20.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8522 20.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5404 21.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5064 21.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 18.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1857 17.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3644 16.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2353 17.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9235 15.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8862 20.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7258 18.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6963 20.9380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4558 18.1316 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9880 9.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1708 9.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7031 11.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7944 9.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3267 12.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5094 12.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1708 13.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2622 14.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6117 17.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6963 18.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4263 20.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2659 18.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0760 20.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3461 19.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9959 19.6907 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 1 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 16 1 0 0 0 0 22 20 2 0 0 0 0 23 21 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 2 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 44 41 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 45 43 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 57 35 1 0 0 0 0 57 38 1 0 0 0 0 58 36 1 0 0 0 0 37 59 1 1 0 0 0 59 39 1 0 0 0 0 44 60 1 1 0 0 0 45 61 1 6 0 0 0 62 52 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 60 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 61 1 0 0 0 0 64 11 1 0 0 0 0 65 13 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 68 20 1 0 0 0 0 69 22 1 0 0 0 0 70 26 1 0 0 0 0 71 28 1 0 0 0 0 37 72 1 1 0 0 0 73 40 1 0 0 0 0 74 41 1 0 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 44 77 1 1 0 0 0 45 78 1 1 0 0 0 M END > CHEM039248 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=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)C1([H])O > InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)59-37(35-57-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,20,22,26,28,37,40-45,48-51H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11+,18-17+,22-20+,28-26+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > QNWUGTOTQIGTJN-PPRCQRRJSA-N > C45H80O16P2 > 939.067 > 938.492160492 > 11 > 143 > 102.80193541770964 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.44 > 9.201077892000002 > -5.15 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 244.31110000000012 > 40 > 0 > 6.69e-03 g/l > [(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:0/20:4(5Z,8Z,11Z,14Z)) $$$$