Mrv1572004261615252D 82 82 0 0 1 0 999 V2000 -4.2391 17.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0401 17.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 17.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1960 16.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 16.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5724 16.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 16.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7283 15.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 15.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1046 15.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 15.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2605 14.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 14.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 13.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 14.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 12.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 13.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 12.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 12.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 11.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 11.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3896 12.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 10.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9219 11.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 9.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 10.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 8.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4541 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 8.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 9.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 7.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 8.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 7.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 8.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 6.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 5.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5187 7.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 6.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 1.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 1.9844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1763 2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7966 2.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 3.3876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2982 6.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 6.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0666 1.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 2.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6067 2.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 3.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 5.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 5.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 6.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 4.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 5.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5265 4.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 4.7908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 15.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0401 13.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 13.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 13.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 13.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3251 11.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 13.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 12.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 10.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 13.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7014 11.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 11.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 5.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 1.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3366 2.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 3.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 2.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 4.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0666 3.5435 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 2 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 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 2 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 2 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 37 35 1 0 0 0 0 38 36 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 45 44 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 50 42 2 0 0 0 0 51 43 2 0 0 0 0 52 44 1 0 0 0 0 45 53 1 6 0 0 0 54 46 1 0 0 0 0 55 47 1 0 0 0 0 56 48 1 0 0 0 0 59 39 1 0 0 0 0 59 42 1 0 0 0 0 60 40 1 0 0 0 0 41 61 1 1 0 0 0 61 43 1 0 0 0 0 49 62 1 6 0 0 0 63 57 1 0 0 0 0 63 58 2 0 0 0 0 63 60 1 0 0 0 0 63 62 1 0 0 0 0 64 11 1 0 0 0 0 65 12 1 0 0 0 0 66 13 1 0 0 0 0 67 14 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 70 19 1 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 23 1 0 0 0 0 74 27 1 0 0 0 0 75 29 1 0 0 0 0 41 76 1 1 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 79 46 1 0 0 0 0 80 47 1 0 0 0 0 81 48 1 0 0 0 0 49 82 1 1 0 0 0 M END > CHEM039179 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O > InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41,44-49,52-56H,3-10,15-16,20,24-26,28,30-40H2,1-2H3,(H,57,58)/b13-11+,14-12+,19-17+,22-21+,23-18+,29-27+/t41-,44?,45-,46?,47?,48?,49-/m1/s1 > FFHHZWLNGHLJNY-BHTIHYPOSA-N > C49H83O13P > 911.164 > 910.557129731 > 9 > 146 > 102.92630271582186 > 0 > 6 > 0 > 0 > [(2R)-2-[(10E,13E,16E)-docosa-10,13,16-trienoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.28 > 10.379075270000001 > -6.38 > 0 > 1 > -1 > 12.360530531715522 > 1.833255246203283 > -3.6458130204247565 > 209.50999999999996 > 254.0754000000001 > 40 > 0 > 3.80e-04 g/l > (2R)-2-[(10E,13E,16E)-docosa-10,13,16-trienoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(18:3(6Z,9Z,12Z)/22:3(10Z,13Z,16Z)) $$$$