Mrv1572004261615102D 78 78 0 0 1 0 999 V2000 18.1725 8.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5860 8.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7151 7.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0810 6.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8667 9.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6236 5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3241 9.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9895 5.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1474 9.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8128 5.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6048 10.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1787 4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4281 10.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0021 4.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8855 11.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4594 5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2828 5.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7401 5.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3742 6.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8316 7.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4657 7.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7088 11.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9231 8.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1662 11.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7464 8.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9895 11.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2038 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4469 12.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8379 9.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2702 12.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2953 10.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7276 13.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9294 11.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5509 12.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3868 12.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2890 14.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5697 14.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1123 14.2247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0083 13.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0208 12.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6516 17.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9650 18.0819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.5987 16.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2255 17.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8593 16.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1727 16.8927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6424 14.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1975 12.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3910 17.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0178 18.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2853 16.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5389 18.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 15.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5572 15.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3277 14.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8316 13.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2038 15.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4782 13.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4333 16.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3805 15.7035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9043 6.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8003 6.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2702 5.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7214 3.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0935 5.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6487 4.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5509 6.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6549 7.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5572 9.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1123 7.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7464 14.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7044 18.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2784 18.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5459 15.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9121 17.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1199 16.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4861 17.3501 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 2 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 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 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 43 51 1 6 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 62 5 1 0 0 0 0 63 7 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 21 1 0 0 0 0 70 24 1 0 0 0 0 71 26 1 0 0 0 0 39 72 1 1 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 76 45 1 0 0 0 0 77 46 1 0 0 0 0 47 78 1 1 0 0 0 M END > CHEM039114 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=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])(O)C1([H])O > InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-38H2,1-2H3,(H,55,56)/b7-5+,13-11+,18-17+,21-20+,26-24+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > COCGWLCGPZONJF-YZVHBQEISA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 100.84843138194262 > 0 > 6 > 0 > 0 > [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.13 > 9.851859596666667 > -6.27 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 243.75680000000008 > 39 > 0 > 4.73e-04 g/l > (2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(16:0/22:5(7Z,10Z,13Z,16Z,19Z)) $$$$