Mrv1572004261616172D 74 74 0 0 1 0 999 V2000 -14.2164 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8039 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0914 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -12.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -12.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -14.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -14.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -14.1789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9039 -13.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -12.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -15.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -16.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -15.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -15.4164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5230 -17.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -16.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3164 -14.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -15.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -17.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -15.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -17.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -19.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -18.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -17.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -17.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -18.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -13.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -13.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -13.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -14.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -13.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -17.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -17.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -14.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -18.3039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -17.8914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -14.1789 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -7.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -14.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -16.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -17.4789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -16.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -15.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -16.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -17.4789 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 1 0 0 0 0 16 14 2 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 6 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 14 1 0 0 0 0 67 16 1 0 0 0 0 35 68 1 6 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 > CHEM039371 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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 > 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/h14,16,35,38-43,46-48H,3-13,15,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b16-14+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > SNWHXJLJAIUYCO-OIPBBWQBSA-N > C43H83O19P3 > 997.039 > 996.474141447 > 13 > 148 > 107.79579378767758 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.02 > 9.274139500666667 > -4.14 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 242.6322000000001 > 43 > 0 > 7.21e-02 g/l > [(1S,3S)-3-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(18:0/16:1(9Z)) $$$$