Mrv1652310031619552D 72 72 0 0 1 0 999 V2000 4.7332 10.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0926 8.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 10.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 10.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1841 7.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 10.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3608 7.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 9.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9949 6.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 9.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1716 6.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 8.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8056 5.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 8.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9823 5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 7.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 7.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 5.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 8.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7931 5.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 7.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 4.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 6.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 5.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 3.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 4.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 1.8529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4874 3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 0.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8780 -0.8141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2442 0.4666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6640 3.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -1.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -2.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 0.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 -2.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 2.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 2.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 3.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 1.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 -1.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -2.0948 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 1.7473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 10.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 8.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 6.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 6.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 1.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -1.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -0.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -0.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 0.8325 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 2 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 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 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 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 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 42 39 1 0 0 0 0 42 41 1 0 0 0 0 43 40 1 0 0 0 0 43 41 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 55 33 1 0 0 0 0 55 36 1 0 0 0 0 56 34 1 0 0 0 0 35 57 1 1 0 0 0 57 37 1 0 0 0 0 42 58 1 1 0 0 0 43 59 1 6 0 0 0 60 50 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 58 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 59 1 0 0 0 0 62 11 1 0 0 0 0 63 13 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 35 66 1 1 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 41 70 1 1 0 0 0 42 71 1 1 0 0 0 43 72 1 1 0 0 0 M END > BMDB0009983 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(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)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h11,13,17-18,35,38-43,46-49H,3-10,12,14-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,18-17-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 > RIRBEBRBKNOOOM-MABQEUMZSA-N > C43H80O16P2 > 915.045 > 914.492160492 > 11 > 141 > 99.43389928614386 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.17 > 9.035783875333333 > -4.91 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 232.87590000000012 > 40 > 0 > 1.12e-02 g/l > [(1R,2R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009983 > PIP(18:2(9Z,12Z)/16:0) $$$$