Mrv1652310031619552D 82 82 0 0 1 0 999 V2000 8.8817 -7.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -2.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6117 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 -5.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -3.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -4.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0716 -5.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -5.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 -4.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -7.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 -4.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -5.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -8.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -7.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -9.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -9.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1813 -8.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -10.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 -8.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -10.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 -9.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -11.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -10.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -11.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 -11.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -12.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -13.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -13.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9408 -12.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -13.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -13.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -14.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -15.3231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0247 -14.7830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4279 -15.0531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4007 -12.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -11.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -12.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -13.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -13.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -16.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -13.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -15.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -13.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -16.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -15.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -12.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -14.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -12.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -15.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -15.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 -14.5130 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -15.3231 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9619 -6.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4218 -4.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -3.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 -3.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 -6.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -7.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -3.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -5.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -6.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -7.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -12.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -13.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -14.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -14.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -15.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -14.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -15.8632 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 2 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 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 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 21 1 0 0 0 0 24 22 2 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 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 1 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 5 1 0 0 0 0 67 7 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 19 1 0 0 0 0 74 22 1 0 0 0 0 75 24 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 > BMDB0009968 > 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)CCCCCCCCC\C([H])=C(\[H])CCCCCC)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/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13-14,16-17,19,22,24,39,42-47,50-53H,3-4,6,8-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5-,13-11-,16-14-,19-17-,24-22-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > IUSCKGCLPPZNJV-MINBHZRDSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 105.87484061988027 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.56 > 9.728293565333335 > -5.30 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 254.6297000000001 > 41 > 0 > 4.85e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009968 > PIP(18:1(11Z)/20:4(8Z,11Z,14Z,17Z)) $$$$