Mrv1652310031619532D 76 76 0 0 1 0 999 V2000 18.7270 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 6.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9075 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 6.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4157 1.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5962 1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 6.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1044 2.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4172 5.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2849 2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2367 5.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7932 2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7285 4.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9736 2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5480 4.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4819 3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8758 5.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8097 4.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6292 4.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6954 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1210 3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9405 3.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0232 6.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2684 4.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8428 6.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0879 4.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1706 7.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4157 5.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9901 7.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9240 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3180 8.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2518 6.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1375 8.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7601 7.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4653 9.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9240 9.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7601 10.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4323 10.0848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0879 8.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2849 9.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6518 12.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8948 13.1688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7465 12.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2323 12.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0840 11.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3270 11.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9075 8.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7766 8.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3143 13.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8001 13.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5036 11.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4753 13.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1787 10.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 12.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1504 12.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5962 8.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5796 10.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6127 9.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6645 11.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9075 11.6936 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4006 4.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0397 4.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6623 3.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3180 4.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3014 3.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4323 2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5796 3.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2353 5.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2518 10.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5572 13.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1377 13.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8411 11.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9894 12.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4216 11.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5699 12.1853 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 2 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 1 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 45 53 1 1 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 6 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 14 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 19 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 45 74 1 1 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 M END > BMDB0009881 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])CC([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)[C@@]1([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/h14,16-17,19,22-23,27,29,39,42-47,50-54H,3-13,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b16-14-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > SZENBGMCILNJHW-PFJVBAFTSA-N > C47H83O13P > 887.142 > 886.557129731 > 9 > 144 > 102.25178995174618 > 0 > 6 > 0 > 0 > [(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.44 > 10.213781253333337 > -6.34 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462031275 > -3.6458130204247565 > 209.50999999999996 > 242.64020000000008 > 40 > 0 > 4.08e-04 g/l > (2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009881 > PI(20:3(5Z,8Z,11Z)/18:1(11Z)) $$$$