Mrv1572004261615332D 78 78 0 0 1 0 999 V2000 8.4869 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6674 0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4290 0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 2.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4290 4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6094 4.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 4.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 4.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 5.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 4.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 6.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 5.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4786 7.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 6.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 8.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 8.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 9.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 8.9896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5282 6.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 8.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 7.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 8.3037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5753 8.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 9.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 8.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 9.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2914 7.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 7.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 6.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 7.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 7.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 9.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 9.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 11.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 10.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 7.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 9.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 8.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 10.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 10.5984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 1.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 1.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 3.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 2.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 2.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 4.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 3.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 3.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 3.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 5.7721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 9.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 7.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 8.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 8.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 8.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 9.7789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 9.9428 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 18 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 24 21 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 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 11 1 0 0 0 0 63 12 1 0 0 0 0 64 13 1 0 0 0 0 65 14 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 68 19 1 0 0 0 0 69 21 1 0 0 0 0 70 22 1 0 0 0 0 71 23 1 0 0 0 0 39 72 1 6 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 > CHEM039208 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\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/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,39,42-47,50-54H,3-10,15-16,20,24-38H2,1-2H3,(H,55,56)/b13-11+,14-12+,19-17+,21-18+,23-22+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > QZQRJBQFCRWEDG-MAWOZXIKSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 99.58712436192992 > 0 > 6 > 0 > 0 > [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.09 > 9.851859596666667 > -6.22 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 243.75680000000008 > 39 > 0 > 5.36e-04 g/l > (2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) $$$$