Mrv1652310031619572D 82 82 0 0 1 0 999 V2000 -9.5891 3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 7.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 3.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0758 4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 8.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4342 5.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 9.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5625 6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 9.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9209 6.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 9.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0492 7.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 9.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8192 7.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 9.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 8.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3059 9.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5359 8.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 9.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 9.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2261 7.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 7.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 7.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 6.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 6.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 6.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 5.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 5.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 4.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 5.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 4.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 4.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4030 3.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 3.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 -1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -1.3505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0088 -2.1205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2311 -0.7089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0446 3.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 3.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -1.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -3.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 -0.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -3.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -3.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -4.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 0.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 3.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 1.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -2.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 0.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -3.5320 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 0.1894 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 9.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 10.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1510 6.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4076 7.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 10.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 9.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7174 8.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4342 9.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0226 10.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4828 9.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 1.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -2.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -0.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -1.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -0.5806 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 2 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 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 26 23 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 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 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 51 43 1 0 0 0 0 52 44 1 0 0 0 0 45 53 1 6 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 6 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 8 1 0 0 0 0 67 10 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 14 1 0 0 0 0 71 16 1 0 0 0 0 72 17 1 0 0 0 0 73 18 1 0 0 0 0 74 20 1 0 0 0 0 75 21 1 0 0 0 0 39 76 1 6 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 46 81 1 1 0 0 0 47 82 1 1 0 0 0 M END > BMDB0010024 > bmdb > [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC\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])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h8,10-11,13-14,16-18,20-21,39,42-47,50-53H,3-7,9,12,15,19,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b10-8-,13-11-,16-14-,18-17-,21-20-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > SMQRIMFQRNEPRY-PLJINLMWSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 104.44389119325082 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.55 > 9.728293565333335 > -5.30 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 254.6297000000001 > 41 > 0 > 4.81e-03 g/l > [(1R,2R,3S)-3-{[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0010024 > PIP(22:3(10Z,13Z,16Z)/16:2(9Z,12Z)) $$$$