Mrv1572004261616202D 74 74 0 0 1 0 999 V2000 3.6987 -4.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9466 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9558 -7.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -5.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1631 -7.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9650 -8.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -5.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1724 -8.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -5.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 -9.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -5.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1816 -9.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 -7.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9834 -10.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -7.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -8.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1908 -10.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -9.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9926 -11.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 -9.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2000 -11.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -10.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0018 -12.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -11.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2092 -12.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -11.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 -13.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -13.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 -15.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -14.5570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2368 -12.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 -13.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -16.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -17.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 -16.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -16.4017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7567 -17.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -17.7889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4442 -12.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -12.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -16.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -17.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -16.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 -18.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 -19.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 -19.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -18.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -19.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 -19.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -14.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -14.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -13.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -15.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -14.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -18.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -18.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 -15.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -18.9778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -19.1760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -15.0146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 -6.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -4.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -14.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -16.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 -18.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -17.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -16.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -17.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 -18.5815 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 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 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 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 43 42 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 57 33 1 0 0 0 0 57 36 1 0 0 0 0 58 34 1 0 0 0 0 35 59 1 1 0 0 0 59 37 1 0 0 0 0 60 42 1 0 0 0 0 43 61 1 6 0 0 0 41 62 1 6 0 0 0 63 49 1 0 0 0 0 63 50 1 0 0 0 0 63 51 2 0 0 0 0 63 60 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 58 1 0 0 0 0 65 62 1 0 0 0 0 66 13 1 0 0 0 0 67 15 1 0 0 0 0 35 68 1 1 0 0 0 69 38 1 0 0 0 0 70 39 1 0 0 0 0 71 40 1 0 0 0 0 41 72 1 1 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 M END > CHEM039383 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=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)CCCCCCCCCCCCCCC > InChI=1S/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h13,15,35,38-43,46-48H,3-12,14,16-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b15-13+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > PSTVYZHTTXVNLO-LYYOEGEBSA-N > C43H83O19P3 > 997.039 > 996.474141447 > 13 > 148 > 107.12289544038111 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(11E)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.00 > 9.274139500666667 > -4.13 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 242.63220000000013 > 43 > 0 > 7.43e-02 g/l > [(1S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(11E)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(18:1(11Z)/16:0) $$$$