Mrv1572004261615312D 76 76 0 0 1 0 999 V2000 2.0665 -5.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8046 4.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -4.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0120 4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4175 4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6249 4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0304 3.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2378 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6433 3.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 3.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 4.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 2.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 5.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 3.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 6.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 5.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 6.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 7.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 6.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 7.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 7.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 8.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 9.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 10.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 9.7535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0849 7.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 8.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 9.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 9.6024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9695 9.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 10.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 9.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 10.5932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8775 8.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 8.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 8.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 9.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 8.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 10.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 10.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 12.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 11.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 8.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 10.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 9.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 11.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 11.5840 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 0.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2470 4.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 1.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2654 4.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 2.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 4.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 5.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 10.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 8.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 10.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 9.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 9.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 10.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 11.1877 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 1 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 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 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 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 17 1 0 0 0 0 63 18 1 0 0 0 0 64 19 1 0 0 0 0 65 21 1 0 0 0 0 66 22 1 0 0 0 0 67 23 1 0 0 0 0 68 27 1 0 0 0 0 69 29 1 0 0 0 0 39 70 1 6 0 0 0 71 42 1 0 0 0 0 43 72 1 1 0 0 0 73 44 1 0 0 0 0 74 45 1 0 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 M END > CHEM039200 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O > InChI=1S/C47H83O13P/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/h17-19,21-23,27,29,39,42-47,50-54H,3-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b19-17+,21-18+,23-22+,29-27+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > UOVCVWSVYQEFSC-DJZZAWRASA-N > C47H83O13P > 887.142 > 886.557129731 > 9 > 144 > 103.68139453440418 > 0 > 6 > 0 > 0 > [(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.46 > 10.213781253333337 > -6.34 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462031275 > -3.6458130204247565 > 209.50999999999996 > 242.64020000000008 > 40 > 0 > 4.09e-04 g/l > (2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:3(5Z,8Z,11Z)/18:1(9Z)) $$$$