Mrv1652310031619502D 72 72 0 0 1 0 999 V2000 20.4626 3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4198 8.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3067 4.0764 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 20.9303 4.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8230 8.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7744 5.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4466 9.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3980 5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2262 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 6.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8498 9.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8658 7.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6294 9.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6453 7.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2530 10.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8012 6.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5808 5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2044 6.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9840 6.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0325 9.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6076 6.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6562 10.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4517 7.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4357 10.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0753 8.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0594 10.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9194 8.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8389 10.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1399 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4626 10.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5162 8.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 10.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7367 8.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2690 11.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6722 11.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0485 11.0975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8658 11.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5808 9.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4371 13.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 14.5887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1671 13.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0869 14.4328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3570 13.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8169 13.6533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7099 11.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8012 10.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2473 14.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1671 15.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7072 12.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5468 15.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0869 12.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9571 12.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4666 11.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6453 10.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5162 12.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2044 10.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0067 13.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7367 12.7178 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.1776 5.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7367 5.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1399 5.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3872 6.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8549 7.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5431 9.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8926 11.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7072 14.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3570 15.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 12.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 13.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5468 12.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2768 14.2769 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 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 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 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 41 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 1 1 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 17 1 0 0 0 0 61 18 1 0 0 0 0 62 20 1 0 0 0 0 63 22 1 0 0 0 0 64 26 1 0 0 0 0 65 28 1 0 0 0 0 37 66 1 1 0 0 0 67 40 1 0 0 0 0 41 68 1 1 0 0 0 69 42 1 0 0 0 0 43 70 1 1 0 0 0 71 44 1 0 0 0 0 45 72 1 1 0 0 0 M END > BMDB0009787 > bmdb > [H]\C(CCCCCCCC)=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])(O)[C@@]1([H])O > InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,37,40-45,48-52H,3-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b18-17-,22-20-,28-26-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > QQCJRPYWJFBHNN-VJLTXWLXSA-N > C45H81O13P > 861.104 > 860.541479666 > 9 > 140 > 100.46231716836064 > 0 > 6 > 0 > 0 > [(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.42 > 9.68656558 > -6.17 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462030662 > -3.6458130204247565 > 209.50999999999996 > 232.3216000000001 > 39 > 0 > 5.85e-04 g/l > (2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009787 > PI(16:0/20:3(5Z,8Z,11Z)) $$$$