Mrv1572004261616152D 74 74 0 0 1 0 999 V2000 -10.4743 1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4743 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7599 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7599 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -9.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -10.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -9.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4730 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -8.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -12.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -12.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -11.7927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4401 -13.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -13.2217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1875 -8.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -7.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -12.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -12.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -13.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -14.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 -13.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -14.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -15.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -15.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -9.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -8.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -10.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -9.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -13.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -13.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -13.9362 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -14.6506 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -10.3638 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -1.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -3.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -3.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -2.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -9.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -11.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -13.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -13.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -11.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -12.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -13.9362 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 2 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 1 0 0 0 0 20 18 1 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 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 33 31 1 0 0 0 0 33 32 1 0 0 0 0 34 29 1 0 0 0 0 35 30 1 0 0 0 0 37 36 1 0 0 0 0 39 36 1 0 0 0 0 39 38 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 34 2 0 0 0 0 43 35 2 0 0 0 0 44 36 1 0 0 0 0 45 37 1 0 0 0 0 46 38 1 0 0 0 0 55 31 1 0 0 0 0 55 34 1 0 0 0 0 56 32 1 0 0 0 0 33 57 1 6 0 0 0 57 35 1 0 0 0 0 58 40 1 0 0 0 0 41 59 1 6 0 0 0 39 60 1 6 0 0 0 61 47 1 0 0 0 0 61 48 1 0 0 0 0 61 49 2 0 0 0 0 61 58 1 0 0 0 0 62 50 1 0 0 0 0 62 51 1 0 0 0 0 62 52 2 0 0 0 0 62 59 1 0 0 0 0 63 53 1 0 0 0 0 63 54 2 0 0 0 0 63 56 1 0 0 0 0 63 60 1 0 0 0 0 64 13 1 0 0 0 0 65 14 1 0 0 0 0 66 15 1 0 0 0 0 67 16 1 0 0 0 0 33 68 1 6 0 0 0 69 36 1 0 0 0 0 70 37 1 0 0 0 0 71 38 1 0 0 0 0 39 72 1 1 0 0 0 73 40 1 0 0 0 0 41 74 1 1 0 0 0 M END > CHEM039363 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC > InChI=1S/C41H77O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h13-16,33,36-41,44-46H,3-12,17-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/b15-13+,16-14+/t33-,36?,37?,38?,39+,40?,41+/m1/s1 > WXVUAEKEEKBSMK-GPEIUIDOSA-N > C41H77O19P3 > 966.969 > 966.427191253 > 13 > 140 > 102.46228336348682 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2,3-bis[(9E)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 4.65 > 8.023080514 > -3.71 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 234.5468000000001 > 40 > 0 > 1.87e-01 g/l > [(1S,3S)-3-{[(2R)-2,3-bis[(9E)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(16:1(9Z)/16:1(9Z)) $$$$