Mrv1652310031619522D 78 78 0 0 1 0 999 V2000 12.3821 10.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3476 13.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8739 10.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8559 12.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 12.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1851 11.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5446 11.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0047 11.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8724 11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4964 11.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3807 10.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3160 11.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7085 9.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8077 12.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5281 9.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6273 12.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8559 8.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1190 13.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6754 8.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9386 12.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1672 9.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4303 13.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9867 9.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2498 13.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4785 9.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7416 14.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1506 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5611 14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6424 11.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0529 14.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3146 12.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8724 14.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8063 12.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3642 15.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4785 13.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1837 15.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9702 14.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9867 16.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2980 16.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8063 16.3142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6754 15.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6424 14.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5165 19.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8541 20.1231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.4219 18.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0970 19.7953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.6648 18.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0023 18.9757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3476 16.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8228 14.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2736 19.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9487 20.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0843 18.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4345 20.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5701 17.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3311 17.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 17.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4950 15.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9702 17.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1341 15.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2453 18.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1506 17.8283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.7085 13.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7250 11.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5611 10.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2168 8.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3642 8.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0033 7.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3146 8.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2980 9.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4785 17.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6111 20.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1916 20.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3272 17.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7594 19.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9077 18.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3399 19.4674 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 2 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 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 1 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 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 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 37 35 1 0 0 0 0 38 36 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 45 44 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 50 42 2 0 0 0 0 51 43 2 0 0 0 0 52 44 1 0 0 0 0 45 53 1 6 0 0 0 54 46 1 0 0 0 0 47 55 1 1 0 0 0 56 48 1 0 0 0 0 59 39 1 0 0 0 0 59 42 1 0 0 0 0 60 40 1 0 0 0 0 41 61 1 1 0 0 0 61 43 1 0 0 0 0 49 62 1 6 0 0 0 63 57 1 0 0 0 0 63 58 2 0 0 0 0 63 60 1 0 0 0 0 63 62 1 0 0 0 0 64 6 1 0 0 0 0 65 8 1 0 0 0 0 66 12 1 0 0 0 0 67 14 1 0 0 0 0 68 18 1 0 0 0 0 69 20 1 0 0 0 0 70 24 1 0 0 0 0 71 26 1 0 0 0 0 41 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 77 48 1 0 0 0 0 49 78 1 1 0 0 0 M END > BMDB0009868 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)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/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,41,44-49,52-56H,3-5,7,9-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,20-18-,26-24-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > UETVUFSLJVFPBK-RGDLJHNWSA-N > C49H87O13P > 915.196 > 914.588429859 > 9 > 150 > 106.37333792912139 > 0 > 6 > 0 > 0 > [(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(icosanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.91 > 11.102918583333338 > -6.54 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 251.84220000000008 > 42 > 0 > 2.66e-04 g/l > (2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(icosanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009868 > PI(20:0/20:3(8Z,11Z,14Z)) $$$$